Information card for entry 2207510

Structure parameters

• Chemical name: Chlorobis(1,10-phenanthroline)copper(II) 2-carboxybenzenesulfonate monohydrat
• Formula: C31 H23 Cl Cu N4 O6 S
• Calculated formula: C31 H23 Cl Cu N4 O6 S
• SMILES: [Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.S(=O)(=O)([O-])c1c(C(=O)O)cccc1.O
• Title of publication: Chlorobis(1,10-phenanthroline)copper(II) 2-carboxybenzenesulfonate monohydrate
• Authors of publication: Wei-Bing Zhang; Jia-Guo Wang; Han-Xiang Chen; Hong-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2559 - m2560
• a: 8.0807 ± 0.001 Å
• b: 13.2419 ± 0.0016 Å
• c: 14.579 ± 0.0018 Å
• α: 68.321 ± 0.002°
• β: 83.256 ± 0.002°
• γ: 78.163 ± 0.002°
• Cell volume: 1417.4 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes