Information card for entry 2020103

Structure parameters

• Chemical name: Diaqua[1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pent-1-en-3-ol]cobalt(II) dinitrate dihydrate
• Formula: C60 H76 Cl8 Co N14 O14
• Calculated formula: C60 H76 Cl8 Co N14 O14
• SMILES: N(=O)(=O)[O-].[Co]([n]1cnn(c1)/C(=C/c1c(cc(cc1)Cl)Cl)[C@H](C(C)(C)C)O)([n]1cnn(c1)C(=C\c1c(cc(cc1)Cl)Cl)\[C@@H](C(C)(C)C)O)([n]1cnn(c1)C(=C\c1ccc(cc1Cl)Cl)\[C@@H](O)C(C)(C)C)([n]1cnn(c1)/C(=C/c1ccc(cc1Cl)Cl)[C@H](O)C(C)(C)C)([OH2])[OH2].O.N(=O)(=O)[O-].O
• Title of publication: A new Co^II^ complex of diniconazole: synthesis, crystal structure and antifungal activity
• Authors of publication: Xi, Teng; Li, Jie; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• a: 7.7531 ± 0.001 Å
• b: 15.2639 ± 0.0019 Å
• c: 16.29 ± 0.002 Å
• α: 100.775 ± 0.001°
• β: 98.323 ± 0.001°
• γ: 99.464 ± 0.001°
• Cell volume: 1837.1 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes