Information card for entry 2233508

Structure parameters

• Chemical name: Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole- κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic acid-κ<i>O</i>)copper(II) bis(2-carboxybenzoate)
• Formula: C56 H42 Cu N12 O16
• Calculated formula: C56 H42 Cu N12 O16
• SMILES: OC(=O)c1ccccc1C(=O)[O-].OC(=O)c1ccccc1C(=O)[O-].OC(=O)c1ccccc1C(=[O][Cu]12([O]=C(c3ccccc3C(=O)O)O)([n]3ccccc3c3[n]2nc(n3N)c2ccccn2)[n]2ccccc2c2[n]1nc(n2N)c1ccccn1)O
• Title of publication: Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic acid-κ<i>O</i>)copper(II) bis(2-carboxybenzoate)
• Authors of publication: Yan, Yan; Yu, Wen-Jing; Chen, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m129 - m130
• a: 12.1171 ± 0.0007 Å
• b: 15.9875 ± 0.001 Å
• c: 15.7498 ± 0.0007 Å
• α: 90°
• β: 121.739 ± 0.003°
• γ: 90°
• Cell volume: 2594.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes