Information card for entry 2228203

Structure parameters

• Chemical name: Diaquabis(3-nitrobenzoato-κ<i>O</i>^1^)bis[1<i>H</i>-5-(3-pyridyl)- 3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^5^]cobalt(II) dihydrate
• Formula: C38 H34 Co N12 O12
• Calculated formula: C38 H34 Co N12 O12
• SMILES: [OH2][Co]([n]1cc(ccc1)c1nc([nH]n1)c1ccncc1)([n]1cc(ccc1)c1nc([nH]n1)c1ccncc1)(OC(=O)c1cccc(c1)N(=O)=O)(OC(=O)c1cccc(c1)N(=O)=O)[OH2].O.O
• Title of publication: Diaquabis(3-nitrobenzoato-κ<i>O</i>^1^)bis[1<i>H</i>-5-(3-pyridyl)-3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^5^]cobalt(II) dihydrate
• Authors of publication: Zhang, Yun-Liang; Liu, Ti-Lou; Sun, Shuang-Jiao; Li, Jie-Hong; Wu, Shi-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1588
• a: 8.708 ± 0.0017 Å
• b: 9.85 ± 0.002 Å
• c: 12.488 ± 0.003 Å
• α: 81.97 ± 0.03°
• β: 85.74 ± 0.03°
• γ: 71.36 ± 0.03°
• Cell volume: 1004.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes