Information card for entry 7225339

Structure parameters

• Formula: C16 H30 Cl2 Co N6 O8
• Calculated formula: C16 H30 Cl2 Co N6 O8
• SMILES: C(N(C)C)=[O][Co]([OH2])([n]1cc(c(C)[nH]1)C(=O)O)([n]1cc(c(C)[nH]1)C(=O)O)([OH2])[O]=CN(C)C.[Cl-].[Cl-]
• Title of publication: Three Metal Complexes Derived from 3-Methyl-1H-Pyrazole-4-Carboxylic Acid: Synthesis, Crystal Structures, Luminescence and Electrocatalytic Properties
• Authors of publication: Liu, Qi; Liu, Jing; Cheng, Mei-Ling; Yu, Lili; Chen, Sheng-Chun; Shao, Yongliang; Zhai, Changwei; Yin, Fengxiang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.231 ± 0.004 Å
• b: 16.953 ± 0.008 Å
• c: 9.447 ± 0.004 Å
• α: 90°
• β: 99.817 ± 0.009°
• γ: 90°
• Cell volume: 1298.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No