Information card for entry 2221249

Structure parameters

• Chemical name: {6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate
• Formula: C23 H30 N2 Ni O5
• Calculated formula: C23 H30 N2 Ni O5
• SMILES: [Ni]123Oc4c(OCC)cccc4C=[N]2CC(C[N]3=Cc2cccc(c2O1)OCC)(C)C.O
• Title of publication: {6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate
• Authors of publication: Kargar, Hadi; Jamshidvand, Arezoo; Fun, Hoong-Kun; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m403 - m404
• a: 9.3797 ± 0.0001 Å
• b: 10.757 ± 0.0001 Å
• c: 12.8002 ± 0.0001 Å
• α: 65.811 ± 0.001°
• β: 68.87°
• γ: 78.336 ± 0.001°
• Cell volume: 1096.65 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes