Information card for entry 2203566

Structure parameters

• Chemical name: μ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)] μ-terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)] dichloride dihydrate
• Formula: C64 H56 Cl4 Cu4 N8 O16
• Calculated formula: C64 H56 Cl4 Cu4 N8 O16
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]4(OC(=O)c1ccc(C(=O)O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])Cl)cc1)(Cl)[OH2].O(C(=O)c1ccc(C(=O)O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])[OH2])cc1)[Cu]1([OH2])([OH2])[n]2cccc3ccc4ccc[n]1c4c23.O.[Cl-].O.[Cl-]
• Title of publication: μ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)] μ-terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)] dichloride dihydrate
• Authors of publication: Fan Chen; Xin-Hua Li; Hong-Ping Xiao; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m708 - m710
• a: 9.5319 ± 0.0008 Å
• b: 10.1713 ± 0.0009 Å
• c: 16.4797 ± 0.0014 Å
• α: 85.428 ± 0.001°
• β: 80.718 ± 0.001°
• γ: 79.379 ± 0.001°
• Cell volume: 1547.7 ± 0.2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes