Information card for entry 2221280

Structure parameters

• Chemical name: Tris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6- dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobalt(II) monohydrate
• Formula: C22 H29 Co N7 O5
• Calculated formula: C22 H29 Co N7 O5
• SMILES: [Co]12([n]3c(cccc3C(=O)O2)C(=O)O1)([n]1c(cc(C)[nH]1)C)([n]1c(cc(C)[nH]1)C)[n]1c(cc(C)[nH]1)C.O
• Title of publication: Tris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobalt(II) monohydrate
• Authors of publication: Lin, Kun-Hua; Yu, Zhe-Yin; Zhong, Yan-Hua; Shao, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m449
• a: 8.422 ± 0.0008 Å
• b: 11.9936 ± 0.0012 Å
• c: 13.1418 ± 0.0013 Å
• α: 75.129 ± 0.001°
• β: 84.772 ± 0.001°
• γ: 70.094 ± 0.001°
• Cell volume: 1206.3 ± 0.2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0774
• 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