Information card for entry 2236634

Structure parameters

• Chemical name: {4,4'-Dimethyl-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
• Formula: C21 H26 Cu N2 O3
• Calculated formula: C21 H26 Cu N2 O3
• SMILES: c1c2C=[N]3CC(C)(C[N]4[Cu]3(Oc2ccc1C)Oc1ccc(cc1C=4)C)C.O
• Title of publication: {4,4'-Dimethyl-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
• Authors of publication: Kargar, Hadi; Kia, Reza; Ganji, Fatemeh; Mirkhani, Valiollah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1172
• a: 13.353 ± 0.005 Å
• b: 15.986 ± 0.005 Å
• c: 10.023 ± 0.005 Å
• α: 90°
• β: 104.696 ± 0.005°
• γ: 90°
• Cell volume: 2069.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1364
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes