Information card for entry 2204322

Structure parameters

• Chemical name: Chlorobis(1,10-phenanthroline)copper(II) 5-nitroisophthalate(1-) dihydrate
• Formula: C32 H24 Cl Cu N5 O8
• Calculated formula: C32 H24 Cl Cu N5 O8
• SMILES: [Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O=C(O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O.O
• Title of publication: Chlorobis(1,10-phenanthroline)copper(II) 5-nitroisophthalate(1‒) dihydrate
• Authors of publication: Ming-De Ye; Hong-Ping Xiao; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m1516 - m1518
• a: 10.5099 ± 0.0013 Å
• b: 12.1597 ± 0.0014 Å
• c: 12.5348 ± 0.0014 Å
• α: 72.798 ± 0.003°
• β: 84.99 ± 0.002°
• γ: 77.968 ± 0.003°
• Cell volume: 1496.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1737
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes