Information card for entry 2224016

Structure parameters

• Chemical name: Aqua{5,5'-dimethoxy-2,2-[ethane-1,2-\ diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
• Formula: C18 H20 N2 Ni O5
• Calculated formula: C18 H20 N2 Ni O5
• SMILES: [OH2][Ni]123[N](=Cc4c(cc(cc4)OC)O2)CC[N]1=Cc1c(cc(cc1)OC)O3
• Title of publication: Aqua{5,5'-dimethoxy-2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
• Authors of publication: Tang, Chunbao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1278
• a: 8.7698 ± 0.0003 Å
• b: 27.0608 ± 0.0009 Å
• c: 7.4731 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.5 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes