Information card for entry 8107272

Structure parameters

• Formula: C12 H14 Br N3 Ni O S
• Calculated formula: C12 H14 Br N3 Ni O S
• Title of publication: [5-Bromo-2-(2-(dimethylamino)ethyliminomethyl)phenolato-κ3 N,N′,O]-isothiocyanato-nickel(II), C12H14BrN3NiOS
• Authors of publication: Huang, Meifen; Chen, Zhizheng; Xu, Jiajun; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 987 - 989
• a: 7.0191 ± 0.0005 Å
• b: 10.8476 ± 0.0007 Å
• c: 19.0237 ± 0.0012 Å
• α: 90°
• β: 95.564 ± 0.002°
• γ: 90°
• Cell volume: 1441.65 ± 0.17 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 7
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No