Information card for entry 2219231

Structure parameters

• Chemical name: Diaquabis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purinato-κN^7^)copper(II) dihydrate
• Formula: C14 H20 Cl2 Cu N8 O8
• Calculated formula: C14 H20 Cl2 Cu N8 O8
• SMILES: O.[Cu](n1c2C(=O)N(C(=O)N(c2nc1Cl)C)C)(n1c2C(=O)N(C(=O)N(c2nc1Cl)C)C)([OH2])[OH2].O
• Title of publication: Diaquabis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7<i>H</i>-purinato-κ<i>N</i>^7^)copper(II) dihydrate
• Authors of publication: Deng, Ji-Hua; Xiong, Zhi-Xing; Yi, Yan-Ping; Yuan, Lin; Guo, Hui-Rui; Guo, Meng-Ping; Liu, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1159 - m1160
• a: 8.377 ± 0.005 Å
• b: 8.533 ± 0.008 Å
• c: 8.83 ± 0.003 Å
• α: 67.999 ± 0.002°
• β: 64.18 ± 0.007°
• γ: 78.388 ± 0.006°
• Cell volume: 526.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes