Information card for entry 2207971

Structure parameters

• Chemical name: (Acetato-κO)[2-acetylpyridine 4-methylthiosemicarbazonato-κ^3^N,N',S]copper(II) monohydrate
• Formula: C11 H15 Cu N4 O3 S
• Calculated formula: C11 H15 Cu N4 O3 S
• SMILES: c1cccc2C(C)=[N]3[Cu]4([n]12)(OC(=[O]4)C)SC(=N3)NC.O
• Title of publication: (Acetato-κ<i>O</i>)(2-acetylpyridine 4-methylthiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>)copper(II) monohydrate
• Authors of publication: Emmanuel Ngwang Nfor; Xiao-Zeng You; Liu Wei; Grace Iniama
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m379 - m381
• a: 7.0091 ± 0.0018 Å
• b: 11.116 ± 0.003 Å
• c: 19.336 ± 0.005 Å
• α: 90°
• β: 99.442 ± 0.004°
• γ: 90°
• Cell volume: 1486.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes