Information card for entry 7009261

Structure parameters

• Chemical name: bis(2-benzoyl pyridine) thiocarbazone
• Formula: C25 H20 N6 S
• Calculated formula: C25 H20 N6 S
• SMILES: S=C(N/N=C(\c1ncccc1)c1ccccc1)N/N=C(c1ncccc1)/c1ccccc1
• Title of publication: Self-assembled macrocyclic tetranuclear molecular square [Ni(HL)]44+ and molecular rectangle [Cu2Cl2L]2{H2L = bis[phenyl(2-pyridyl)methanone] thiocarbazone}
• Authors of publication: He Cheng; Duan Chun-ying; Fang Chen-jie; Liu Yong-jiang; Meng Qing-jin
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1207 - 1212
• a: 8.677 ± 0.003 Å
• b: 21.385 ± 0.009 Å
• c: 12.229 ± 0.005 Å
• α: 90°
• β: 108.06 ± 0.03°
• γ: 90°
• Cell volume: 2157.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No