A mononuclear iron(III) complex [FeCl(dmso)₅](BPh₄)₂ [chloridopentakis(dimethylsulfoxide-κO)iron(III) bis(tetraphenylborate)] was synthesized, and characterized by a single-crystal X-ray method. The compound crystallized in the monoclinic space group P2₁/n and Z = 2 with cell parameters a = 10.4961(16)Å, b = 14.260(2)Å, c = 19.166(3)Å, β = 94.512(2)°, V = 2859.8(7)ų. The R₁ [I > 2σ(I)] and wR₂ (all data) values were 0.1149 and 0.2930, respectively, for all 6552 independent reflections. The analysis revealed an octahedral geometry with ClO₅ donor set.

The structure of 7-(diethylamino)-3-(2-oxazolyl)coumarin (1) was determined by X-ray crystallography. It crystallizes in the space group C2/c (#15) with cell parameters a = 19.168(5)Å, b = 13.233(3)Å, c = 13.141(3)Å, β = 121.6625(9)°, Z = 8, and V = 2837.1(12)ų. The R1 (I > 2σ(I )) and wR2 (all data) values are 0.0603 and 0.1797, respectively. The coumarin ring of 1 makes an angle of 26.6(1)° with the oxazole ring. Intermolecular C–H···O, C–H···N, C–H···π, and π···π interactions were observed in the crystal lattice.

The title compound, (2E)-1-(anthracen-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C₂₃H₁₅N₁O₃, crystallizes in the orthorhombic space group Pn2₁a with the following unit-cell parameters: a = 6.9988(7), b = 11.4808(11), c = 21.7608(17)Å, Z = 4. The crystal structure was elucidated by direct methods, and refined to a final R-value of 0.0420 for 1683 observed reflections. In the title molecule, the dihedral angle between the anthracene ring and the phenyl ring is 67.7(4)°. The nitro group makes a dihedral angle of 18.4(3)° with the benzene ring. The C=C double bond of the propenone unit exhibits a trans conformation. In the crystal, molecules are linked by C–H···O hydrogen bonds, generating a three-dimensional network. The crystal structure also features weak π-π interactions [centroid-centroid separation = 3.7277 Å].

The crystal structure of the title compound, 9-aza-3,6,12,15-tetrathiaheptadecane hydrochloride (N-H-ATH·HCl), was determined by X-ray crystallography. The crystal structure revealed that the substitution from an S atom in a polythioether to an NH group to form a monoazapolythioether does not have any influence on the structural features of acyclic polythioethers. The compound crystallized in an orthorhombic system, and was characterized as: P2₁2₁2₁, a = 4.84742(17), b = 10.3753(3), c = 36.4017(18)Å, Z = 4, V = 1830.77(12)ų. The R1 and wR2 values were 0.0706 and 0.1959, respectively, for 2929 reflections.

The title compound, bis-tetrahydrofuranate-{(5,10,15,20-(tetrakispentafluorophenyl)porphyrinato)magnesium(II)} ([Mg(THF)₂(TFPP)]), crystallized in the monoclinic space group C2/c with the following unit-cell parameters: a = 23.940(6)Å, b = 12.007(4)Å, c = 23.882(6)Å, β = 90.795(4)°, V = 6864(3)ų and Z = 4. The crystal structure was solved by direct methods, and refined by full-matrix least-squares procedures to a final R-value of 0.0604 for 4933 observed reflections. A porphyrin ligand coordinated to the magneseum atom, and four pentafluorophenyl groups bonded to the meso position of the porphyrin skeleton.

The crystal structure of Cu(II) complex with 2-(2-imidazolinyl)phenolate was determined by X-ray crystallography. The title compound was synthesized by a reaction of Cu(NO₃)₂·3H₂O and 2-(2-imidazolinyl)phenolate in methanol. The compound crystallized in the monoclinic space group P2₁/c and Z = 2 with cell parameters a = 9.2964(9)Å, b = 10.4722(10)Å, c = 8.8271(9)Å, β = 112.0280(10)°, V = 796.62(14)ų. The R₁ [I > 2σ(I)] and wR₂ (all data) values are 0.0306 and 0.0844, respectively, for all 1943 independent reflections. In the crystal, a 2D sheet structure was formed by intermolecular hydrogen-bonds between the coordinating phenolate-O atom and a noncoordinating N–H bond.

This paper reports on a newly synthesized compound (4-fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone) which is crystallized into a monoclinic system with the space group of P2₁; the cell parameters are a = 5.4232(4)Å, b = 14.1405(6), c = 7.5318(4)Å, β = 94.198(5)° and Z = 2. The structure is solved by a direct method and refined by full-matrix least squares on F² reduced to R₁ = 0.0337, wR₂ = 0.0806. Also, the crystal structure, molecules are stabilized by short C–H···O and C–H···F contacts.

The X-ray crystal structure of 2,8-bis(trifluoromethyl)-4-vinylquinoline, a key intermediate in the synthesis of potent antimalarial agents, has been established. It crystallizes in the monoclinic space group P2₁/c with cell parameters a = 16.678(2)Å, b = 17.492(7)Å, c = 8.286(4)Å, β = 97.50(2), V = 2396.5(16)ų and Z = 4. The crystal structure was refined to final values of R1 = 0.1043 and wR2 = 0.2207. An X-ray crystal structure analysis revealed that each molecule features intermolecular C–H···F hydrogen bonds and halogen halogen-type I interactions.

The structure of 3-acetoxy-2-methyl-N-(4-nitrophenyl)benzamide was determined by X-ray crystallography. The compound crystallized in a monoclinic system and it was characterized in the space group P2₁/c with cell parameters a = 5.8658(3), b = 17.1661(10), c = 15.1938(7)Å, β = 103.182(4)°, Z = 4, V = 1489.60(14)ų. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.046 and 0.093, respectively, for all 2932 independent reflections. Intramolecular C3–H3···O3 and intermolecular N2–H2···O1, C5–H5···O1 interactions were observed in the crystal lattice.

A μ-O-μ-Mo^VIO₄-bridged dinuclear oxidomolybdenum(V) complex with 2-(3-aminopropyl)aminoethanethiol (Hapaet), [Mo₃O₇(apaet)₂]·2CH₃OH, was prepared. The crystal structure was determined by the single-crystal X-ray diffraction method at 293 K. It crystallizes in the monoclinic space group P2₁/n with a = 16.558(3)Å, b = 8.9725(13)Å, c = 17.193(3)Å, β = 90.192(2)°, V = 2554.3(7)ų, D_x = 1.899 g/cm³, and Z = 4. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0331 and 0.0768, respectively, for all 6166 independent reflections. The two molybdenum atoms are bridged by an oxido-O atom and MoO₄²⁻ in a distorted octahedral geometry with oxido-O and meridional NNS-donor atoms of apaet⁻. A relativistic DV-Xα calculation supported the Mo^V₂Mo^VI mixed-valent state.

The title compound, (E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one, is crystallized into a monoclinic crystal class with cell parameters a = 8.2530(5)Å, b = 13.1530(14)Å, c = 14.1570(11)Å, β = 125.579(6)° and space group of P2₁/c. The structure is solved by a direct method, and it is refined to R = 0.048. The structure exhibits short C–H···O interactions. Hirshfeld surface computation studies shows that H···H, C···H and O···H are major contributions.

A new pentanuclear complex containing four nickel(II) ions and a sodium ion, [Na{Ni₂(L)(O₂CMe)₂(μ-O₂CMe)}₂]BPh₄ (1), was prepared using a binuleating ligand, N,N′-bis[2-(N,N-dimethyl)aminoethyl]-N,N′-dimethyl-1,3-diamino-2-hydroxypropane (HL). The crystal structure of 1 was determined by single-crystal X-ray crystallography. The compound crystallized in the triclinic space group P1 and Z = 2 with cell parameters a = 10.841(3)Å, b = 19.161(5)Å, c = 20.415(5)Å, α = 116.929(18)°, β = 92.970(19)°, γ = 101.485(13)°, V = 3655.7(19)ų. The R₁ [I > 2σ(I)] and wR₂ (all data) values were 0.0464 and 0.1207, respectively, for 16641 independent reflections. Four of the oxygen donors in the coordinated bidentate acetato ligands further coordinated to one sodium ion in a tetrahedral manner.

5-[4-(Dodecyloxy)benzoyloxy]-2-(hexadecanoyloxy)tropone (1) exhibits an enantiotropic smectic A phase. The structure of 1 was determined by X-ray crystallography. It crystallizes in the space group P1 (#2) with cell parameters a = 5.400(2)Å, b = 9.659(4)Å, c = 37.485(16)Å, α = 92.51(2)°, β = 90.915(17)°, γ = 91.484(15)°, Z = 2, and V = 1952.5(14)ų. The R1(I > 2σ(I)) and wR2 (all data) values are 0.1059 and 0.2152, respectively. The molecular length of 1 is 46.26(2)Å and each paraffin chain has an all-trans conformation. The molecules form a layer structurex via intermolecular C–H···O and C-H···π interactions.

An asymmetric dinuclear Mn(III) complex, [Mn₂(L1-H)₂(OBz)Cl(H₂O)]·CH₃CN [H₂L1-H = N-(2-oxymethylphenyl)salicylideneimine], was synthesized and characterized by single-crystal X-ray analysis. The compound crystallizes in the triclinic space group P1 with a = 10.9807(15), b = 12.3290(17), c = 14.492(2)Å, α = 80.004(10), β = 74.181(8), γ = 64.614(7)°, V = 1701.8(4)ų, D_calcd = 1.514 g/cm³, Z = 2. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0376 and 0.0999, respectively, for all 5382 independent reflections. The complex has a bis-μ-alkoxo bridged dinuclear structure with a syn-syn bridged benzoate as an axial ligand. Magnetic measurements of 1 indicate that a weak antiferromagnetic interaction is operative in the dimanganese core with J value of –12.6 cm⁻¹.

Compound 1, namely 1,2-bis[N,N′-6-(3-pyridylmethylamido)pyridyl-2-carboxyamido]ethane, crystallizes in the space group C2/c, with cell parameters a = 13.669(6)Å, b = 17.763(7)Å, c = 11.013(4)Å, β = 108.857(16), Z = 4, and V = 2530.5(17)ų. The asymmetric unit comprises half of the title compound with the compound adopting a U-shaped conformation stabilized by intramolecular hydrogen bonding. Crystal packing is governed by N–H···N and C–H···O hydrogen bonds. The structure has been solved and refined to reach R and wR indices for all data of 0.0514 and 0.1366, respectively.

A μ-phenolato-μ-azido-bridged dinuclear zinc(II) complex with 2,6-bis(N-(4-imidazolylethyl)iminomethyl)-4-methylphenol (Hbimmp), [Zn₂(bimmp)(μ-N₃)(N₃)(Cl)], was synthesized. The crystal structure was determined by a single-crystal X-ray diffraction method at 293 K. The complex crystallizes in the monoclinic space group P2₁/c with a = 9.2278(10), b = 26.069(3), c = 10.0068(11)Å, β = 93.261(2)°, V = 2403.4(4)ų, D_x = 1.657 g/cm³, Z = 4. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0342 and 0.0892, respectively, for all 5717 independent reflections. The two zinc(II) atoms are bridged by a phenolato-oxygen of bimmp⁻ and a μ-azido-nitrogen atom, where each zinc(II) atom is further coordinated by imino- and imidazolyl-nitrogen atoms of bimmp⁻ and azido-nitrogen and chlorido atoms with half occupation to form a square-pyramidal or trigonal-bipyramidal geometry.

The crystal structure of mixed-metal complex of ruthenium propionate and tetracyanidopalladate(II), [{Ru₂(C₂H₅CO₂)₄}₂Pd(CN)₄]_n, was determined by the single-crystal X-ray diffraction method at 90 K. It crystallizes in the triclinic space group P1 with a = 9.8123(16)Å, b = 11.961(2)Å, c = 17.645(3)Å, α = 90.007(3), β = 90.634(3), γ = 108.285(2)°, V = 1966.2(6)ų, D_x = 2.026 g/cm³, and Z = 2. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0788 and 0.1499, respectively, for all 8847 independent reflections. In the crystal, paddle-wheel-type dinuclear ruthenium cores are connected by tetracyanidopalladate(II) ions in an alternate arrangement to form a two-dimensional sheet constructed of 28-membered [–Ru₂–NC–Pd–CN–]₄ rings.

A cobalt(III) complex with two 2,2′-bipyridine (bpy) and two chloride ligands, cis-[CoCl₂(bpy)₂](NO₃)·CH₃OH, was prepared, and the crystal structure at 173 K was elucidated by the single-crystal X-ray diffraction method. The complex crystallized in the triclinic space group P-1 with a = 7.0850(2), b = 12.1656(3), c = 13.2186(4)Å, α = 87.106(2), β = 87.830(3), γ = 77.714(3)°, Z = 2, V = 1111.41(6)ų. The R1 and wR2 values were 0.0496 and 0.1268, respectively, for 4038 reflections.

The μ-phenolato-μ-acetato-bridged dinuclear copper(II) complex with 2-(5-chloro-2-hydroxyphenyl)-1,3-bis(2-(5-chloro-2-hydroxybenzylideneamino)ethyl)imidazolidine (H₃L), [Cu₂(L)(μ-CH₃CO₂)], was synthesized. The crystal structure was determined by the single-crystal X-ray diffraction method at 293 K. The complex crystallized as [Cu₂(L)(μ-CH₃CO₂)]·CH₃CN·H₂O in the monoclinic space group P2₁/c with a = 9.088(6), b = 13.296(9), c = 29.20(2)Å, β = 95.131(13)°, V = 3514(4)ų, D_calcd = 1.520 g/cm³, Z = 4. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0512 and 0.1282, respectively, for all 8308 independent reflections. The two copper(II) atoms are bridged by phenolato-oxygen of L³⁻ and μ-acetato, where each copper(II) atom is further coordinated by phenolato-oxygen, imino- and imidazolidine-nitrogen atoms of L³⁻ in a meridional fashion to form a square-pyramidal geometry. The temperature dependence of the magnetic susceptibilities showed a ferromagnetic interaction with J = +4.3 cm⁻¹ between the two copper(II) atoms.

A mononuclear iron(III) complex, [FeCl₂(phen)₂][PF₆]·MeCN [dichloridobis(1,10-phenanthroline-κ²N,N′)iron(III) hexafluoridophosphate–acetonitrile], was synthesized, and characterized by single-crystal X-ray method. The compound crystallized in the monoclinic space group C2/c and Z = 4 with cell parameters a = 16.3586(12)Å, b = 12.6022(9)Å, c = 13.0231(9)Å, β = 103.6760(10)°, V = 2608.7(3)ų. The R₁ [I > 2σ(I)] and wR₂ (all data) values were 0.0345 and 0.0949, respectively, for all 3161 independent reflections. Analysis revealed that the complex cation has an octahedral coordination geometry with a Cl₂N₄ donor set with two chloride ligands at the cis-positions.

A μ-phenolato-μ-benzoato-bridged dinuclear copper(II) complex with 2-(5-chloro-2-hydroxyphenyl)-1,3-bis(2-(5-chloro-2-hydroxybenzylideneamino)ethyl)imidazolidine (H₃L_Cl) was synthesized. The crystal structure was determined by the single-crystal X-ray diffraction method at 90 K. The complex crystallizes as [Cu₂(L_Cl)(μ-C₆H₅CO₂)]·H₂O in the monoclinic space group C2/c with a = 26.016(7), b = 15.634(4), c = 18.360(5)Å, β = 109.073(3)°, V = 7057(3)ų, D_x = 1.553 g/cm³, Z = 8. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0543 and 0.1396, respectively, for all 8488 independent reflections. The two copper(II) atoms are bridged by the phenolato-oxygen of L_Cl³⁻ and a monatomic-bridging benzoato ligand, where each copper(II) atom is further coordinated by a phenolato-oxygen, imino- and imidazolidine-nitrogen atoms of L_Cl³⁻ in a meridional fashion to form a square-pyramidal geometry. The temperature dependence of the magnetic susceptibilities showed a ferromagnetic interaction with J = +22.8 cm⁻¹ between the two copper(II) atoms.

The structure of 4,6-dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione (1) was determine by X-ray crystallography. The compound crystallized in a monoclinic crystal system and was characterized thus: C2/c, a = 27.741(3), b = 9.890(2), c = 17.904(3)Å, β = 103.47(2)°, Z = 8, V = 4777.0(14)ų. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F² to final values of R1 = 0.0665 (I > 2σ(I)) and wR2 = 0.1820 (all data).

The crystal structures of N-salicylideneaminopyrazine (SAPz) derivatives, 2SAP_Z (1) and 3,5-Br-2SAP_Z (2), were determined by single-crystal X-ray structural analysis. They were revealed: (1) monoclinic, P2₁/n, a = 4.541(4), b = 19.523(18), c = 10.844(9)Å, β = 97.80(3)°, Z = 4, V = 952.5(15)ų, R₁ = 0.0651 [I > 2σ(I)]; (2) orthorhombic, P2₁2₁2₁, a = 3.9508(4), b = 10.8449(11), c = 27.627(3)Å, Z = 4, V = 1183.7(2)ų, R₁ = 0.0494 [I > 2σ(I)]. These molecular conformations are planar because of the lack of intramolecular steric repulsion with the pyrazine ring. The dihedral angles between phenol ring and pyrazine ring were 5.26(11) and 10.0(4)°, respectively.

The title compound built up from molybdenum(II) trifluroacetate and copper(II) Schiff-base components[{CuL^t-Bu}₂{Mo₂(O₂CCF₃)₄}₃(H₂O)₂]_n, H₂L^t-Bu = 2,3-bis((5-tert-butyl-2-hydroxybenzylidene)amino)-2,3-butenedinitrile, was isolated and the crystal structure was determined by the single-crystal X-ray diffraction method at 293 K. It crystallizes in the triclinic space group P1 with a = 12.1206(12)Å, b = 14.9911(14)Å, c = 16.8782(16)Å, α = 106.8710(10)°, β = 98.131(2)°, γ = 109.6800(10)°, V = 2664.2(4)ų, D_x = 1.837 g/cm³, and Z = 2. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0494 and 0.1234, respectively, for all 12270 independent reflections. The crystal structure revealed a polymeric chain in an arrangement of {Mo₂(O₂CCF₃)₄}··{CuL^t-Bu}··{Mo₂(O₂CCF₃)₄(H₂O)}₂··{CuL^t-Bu} with metal–metal bondings (Mo–Mo = 2.1091(9) and 2.1044(6)Å).