Information card for entry 2232063

Structure parameters

• Chemical name: <i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole- κ<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate)
• Formula: C40 H32 Co N14 O14
• Calculated formula: C40 H32 Co N14 O14
• SMILES: [Co]12([OH2])([OH2])([n]3ccccc3c3[n]1nc(n3N)c1ncccc1)[n]1ccccc1c1[n]2nc(n1N)c1ncccc1.O=C(O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=C([O-])c1cc(cc(N(=O)=O)c1)C(=O)O
• Title of publication: <i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate)
• Authors of publication: Wang, Xi; Shao, Chun-Fu; Li, Cheng-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1344 - m1345
• a: 7.589 ± 0.003 Å
• b: 16.104 ± 0.006 Å
• c: 18.256 ± 0.006 Å
• α: 74.739 ± 0.006°
• β: 86.435 ± 0.006°
• γ: 88.619 ± 0.006°
• Cell volume: 2148.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes