Information card for entry 8101822

Structure parameters

• Chemical name: [chlorobis(1,10-phenanthroline)copper(II)] chloride 3,5-dihydroxybenzoic acid solvate hydrate
• Formula: C31 H24 Cl2 Cu N4 O5
• Calculated formula: C31 H24 Cl2 Cu N4 O5
• SMILES: [Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Cl-].OC(=O)c1cc(O)cc(O)c1.O
• Title of publication: Crystal structure of [chlorobis(1,10-phenanthroline)-copper(II)] chloride 3,5-dihydroxybenzoic acid solvate monohydrate, [CuCl(C~12~H~8~N~2~) ~2~]Cl · C~6~H~3~(OH)~2~COOH · H~2~O
• Authors of publication: H.-Y. He; Y.-L. Zhou; Y.-N. Chen; L.-G. Zhu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 448 - 450
• a: 15.38 ± 0.003 Å
• b: 11.466 ± 0.002 Å
• c: 17.15 ± 0.003 Å
• α: 90°
• β: 109.99 ± 0.03°
• γ: 90°
• Cell volume: 2842.1 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1312
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No