Information card for entry 2237001

Structure parameters

• Chemical name: {6,6'-Dimethoxy-2,2'-[cyclohexane-1,2- diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
• Formula: C22 H26 Cu N2 O5
• Calculated formula: C22 H26 Cu N2 O5
• SMILES: [Cu]123[N](=Cc4c(c(OC)ccc4)O1)[C@H]1[C@@H]([N]3=Cc3c(c(OC)ccc3)O2)CCCC1.O
• Title of publication: {6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
• Authors of publication: Hu, Chunmei; Zhao, Shunsheng; Lü, Xingqiang; Lu, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1458
• a: 11.2116 ± 0.0013 Å
• b: 10.5256 ± 0.0012 Å
• c: 18.171 ± 0.007 Å
• α: 90°
• β: 106.185 ± 0.002°
• γ: 90°
• Cell volume: 2059.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes