Information card for entry 2203274

Structure parameters

• Chemical name: μ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)]
• Formula: C32 H24 Cl2 Cu2 N4 O6
• Calculated formula: C32 H24 Cl2 Cu2 N4 O6
• SMILES: c1ccc2c3[n]1[Cu]([n]1cccc(c31)cc2)(OC(=O)c1ccc(C(=O)O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])Cl)cc1)(Cl)[OH2]
• Title of publication: μ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)]
• Authors of publication: Hong-Ping Xiao; Xin-Hua Li; Ming-De Ye; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m253 - m254
• a: 8.6846 ± 0.001 Å
• b: 9.7645 ± 0.0011 Å
• c: 10.4676 ± 0.0012 Å
• α: 63.154 ± 0.002°
• β: 68.579 ± 0.002°
• γ: 78.644 ± 0.002°
• Cell volume: 736.74 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes