Information card for entry 2220808

Structure parameters

• Chemical name: {6,6'-Dimethoxy-2,2'-[4-bromo-<i>o</i>- phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) methanol solvate
• Formula: C23 H21 Br N2 Ni O5
• Calculated formula: C23 H21 Br N2 Ni O5
• SMILES: c1c(cc2c(c1)[N]=1[Ni]3([N]2=Cc2cccc(c2O3)OC)Oc2c(C=1)cccc2OC)Br.CO
• Title of publication: {6,6'-Dimethoxy-2,2'-[4-bromo-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) methanol solvate
• Authors of publication: Yu, Ming-Ming; Xu, Hong; Shi, Qiu-Zhi; Wei, Ying-Nai; Li, Zhan-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m225
• a: 7.4991 ± 0.0012 Å
• b: 11.8367 ± 0.0018 Å
• c: 12.5428 ± 0.0019 Å
• α: 105.042 ± 0.002°
• β: 96.971 ± 0.003°
• γ: 95.932 ± 0.003°
• Cell volume: 1056.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes