Information card for entry 2225506

Structure parameters

• Chemical name: Bis(μ-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
• Formula: C38 H26 Cl2 Cu2 N4 O8
• Calculated formula: C38 H26 Cl2 Cu2 N4 O8
• SMILES: [Cu]123([n]4cccc5ccc6ccc[n]1c6c45)OC(=O)c1c(cc(cc1)Cl)[O]2[Cu]12([n]4cccc5ccc6ccc[n]1c6c45)OC(=O)c1c(cc(cc1)Cl)[O]23.O.O
• Title of publication: Bis(μ-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
• Authors of publication: Nie, Jing-Jing; Li, Jun-Hua; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m387 - m388
• a: 8.1941 ± 0.0017 Å
• b: 18.851 ± 0.004 Å
• c: 11.873 ± 0.003 Å
• α: 90°
• β: 105.993 ± 0.008°
• γ: 90°
• Cell volume: 1763 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes