Information card for entry 2012806

Structure parameters

• Chemical name: Bis(thiourea)chlorocopper(I) di(4,5-Diazafluoren-9-one) monohydrate
• Formula: C24 H22 Cl Cu N8 O3 S2
• Calculated formula: C24 H22 Cl Cu N8 O3 S2
• SMILES: [Cu](Cl)([S]=C(N)N)[S]=C(N)N.O=C1c2cccnc2c2ncccc12.O=C1c2cccnc2c2ncccc12.O
• Title of publication: Chlorobis(thiourea-κ<i>S</i>)copper(I) bis(4,5-diazafluoren-9-one) monohydrate
• Authors of publication: Wu, Zhiyong; Xu, Duanjun; Wu, Jingyun; Chiang, Michael Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m374 - m376
• a: 8.3016 ± 0.0009 Å
• b: 11.8473 ± 0.0018 Å
• c: 14.3024 ± 0.0009 Å
• α: 93.896 ± 0.008°
• β: 99.206 ± 0.007°
• γ: 100.562 ± 0.01°
• Cell volume: 1358.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes