Information card for entry 2234814

Structure parameters

• Chemical name: (Acetato-κ<i>O</i>)(2-bromo-6-{[3-(dimethylazaniumyl)propylimino- κ<i>N</i>]methyl}phenolato-κ<i>O</i>)(thiocyanato-κ<i>N</i>)zinc
• Formula: C15 H20 Br N3 O3 S Zn
• Calculated formula: C15 H20 Br N3 O3 S Zn
• SMILES: [Zn]1([N](=Cc2c(O1)c(Br)ccc2)CCC[NH+](C)C)(N=C=S)OC(=O)C
• Title of publication: (Acetato-κ<i>O</i>)(2-bromo-6-{[3-(dimethylazaniumyl)propylimino-κ<i>N</i>]methyl}phenolato-κ<i>O</i>)(thiocyanato-κ<i>N</i>)zinc
• Authors of publication: Han, Cheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m677
• a: 9.3091 ± 0.0006 Å
• b: 10.2687 ± 0.0006 Å
• c: 11.8353 ± 0.0007 Å
• α: 66.299 ± 0.002°
• β: 79.891 ± 0.002°
• γ: 88.122 ± 0.002°
• Cell volume: 1018.96 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes