Information card for entry 2009135

Structure parameters

• Chemical name: 1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate
• Formula: C16 H22 Fe N6 O S2
• Calculated formula: C16 H22 Fe N6 O S2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23\C(=N/NC(=S)N)C)([cH]12)([cH]13)([cH]21)([cH]12)[c]23\C(=N/NC(=S)N)C.O
• Title of publication: 1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate
• Authors of publication: Wen Xiao; Zhong-Lin Lu; Rui-Ying Li; Cheng-Xong Su; Bei-Sheng Kang; S. Shanmuga Sundara Raj; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1762 - 1764
• a: 29.0676 ± 0.0002 Å
• b: 8.8013 ± 0.0001 Å
• c: 18.447 ± 0.0001 Å
• α: 90°
• β: 125.978 ± 0.001°
• γ: 90°
• Cell volume: 3819.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No