Information card for entry 7050884

Structure parameters

• Formula: C68 H54 Cl Cu2 N7 O12
• Calculated formula: C68 H54 Cl Cu2 N7 O12
• SMILES: [Cu]123([n]4cccc5ccc6cccn3c6c45)[O]([Cu]3([n]4cccc5ccc6cccn3c6c45)([O]1C(=O)Cn1c3ccccc3c3ccccc13)[O]=C(O2)Cn1c2ccccc2c2ccccc12)C(=O)Cn1c2ccccc2c2ccccc12.Cl(=O)(=O)(=O)[O-].O.C(C)O
• Title of publication: Structural diversity and properties of a series of dinuclear and mononuclear copper(ii) and copper(i) carboxylato complexes
• Authors of publication: Tian, Yu-Peng; Zhang, Xuan-Jun; Wu, Jie-Ying; Fun, Hoong-Kun; Jiang, Min-Hua; Xu, Zhi-Qiang; Usman, Anwar; Chantrapromma, Suchada; Thompson, Laurence K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1468
• a: 14.2574 ± 0.0004 Å
• b: 24.8155 ± 0.0007 Å
• c: 21.5853 ± 0.0005 Å
• α: 90°
• β: 129.63 ± 0.001°
• γ: 90°
• Cell volume: 5881.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.214
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.2616
• Weighted residual factors for all reflections included in the refinement: 0.3068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No