Information card for entry 2207524

Structure parameters

• Common name: Di-μ-chloro-bis[aqua(caffeine)chlorocopper(II)]
• Chemical name: Di-μ-chloro-bis[aquachloro(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6- dione)copper(II)]
• Formula: C16 H24 Cl4 Cu2 N8 O6
• Calculated formula: C16 H24 Cl4 Cu2 N8 O6
• SMILES: c12c(n(c[n]1[Cu]1([OH2])(Cl)[Cl][Cu]([n]3c4c(C(=O)N(C(=O)N4C)C)n(c3)C)([OH2])(Cl)[Cl]1)C)C(=O)N(C(=O)N2C)C
• Title of publication: Di-μ-chloro-bis[aqua(caffeine)chlorocopper(II)]
• Authors of publication: Zhi-Min Jin; Wen-Jie Feng; Li Li; Xin-Ju Ma; Dong-Shun Dun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2631 - m2633
• a: 9.761 ± 0.002 Å
• b: 12.891 ± 0.003 Å
• c: 10.901 ± 0.002 Å
• α: 90°
• β: 110.64 ± 0.02°
• γ: 90°
• Cell volume: 1283.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes