Information card for entry 8102295

Structure parameters

• Formula: C13 H16 Br N3 Ni O S
• Calculated formula: C13 H16 Br N3 Ni O S
• SMILES: [Ni]12(Oc3c(cc(Br)cc3)C=[N]1CC[NH]2CCC)N=C=S
• Title of publication: Crystal structure of 4-bromo-2-[(2-propylaminoethylimino)methyl]-phenolatonickel(II) thiocyanate, [Ni(C12H16BrN2O)][NCS]
• Authors of publication: Yong-Qiang Tian; Yi-Lin He; Tong Shen; Wu-Xia Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 265
• a: 6.005 ± 0.002 Å
• b: 21.154 ± 0.003 Å
• c: 12.346 ± 0.002 Å
• α: 90°
• β: 94.661 ± 0.004°
• γ: 90°
• Cell volume: 1563.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No