Information card for entry 2220139

Structure parameters

• Chemical name: {6,6'-Diethoxy-2,2'-[ethylenebis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate
• Formula: C20 H24 N2 Ni O5
• Calculated formula: C20 H24 N2 Ni O5
• SMILES: c12c(OCC)cccc1C=[N]1[Ni]3(O2)[N](CC1)=Cc1c(c(ccc1)OCC)O3.O
• Title of publication: {6,6'-Diethoxy-2,2'-[ethylenebis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate
• Authors of publication: Xie, Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1638
• a: 12.8401 ± 0.0008 Å
• b: 19.6133 ± 0.0012 Å
• c: 7.5853 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes