Information card for entry 2231156

Structure parameters

• Chemical name: Aqua(cyanido-κ<i>C</i>){6,6'-dimethoxy-2,2'-[<i>o</i>- phenylenebis(nitrilomethanylylidene)]diphenolato- κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) acetonitrile monosolvate
• Formula: C25 H23 Co N4 O5
• Calculated formula: C25 H23 Co N4 O5
• SMILES: COc1cccc2c1O[Co]13(C#N)([N](=C2)c2ccccc2[N]1=Cc1c(c(ccc1)OC)O3)[OH2].N#CC
• Title of publication: Aqua(cyanido-κ<i>C</i>){6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) acetonitrile monosolvate
• Authors of publication: Lin, Yang; Li, Guang-Ming; Chen, Peng; Yan, Peng-Fei; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1162
• a: 10.829 ± 0.002 Å
• b: 13.209 ± 0.003 Å
• c: 18.906 ± 0.006 Å
• α: 90°
• β: 118.3 ± 0.02°
• γ: 90°
• Cell volume: 2381.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes