Information card for entry 2238280

Structure parameters

• Chemical name: Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II)
• Formula: C19 H24 N2 Ni O6
• Calculated formula: C19 H24 N2 Ni O6
• SMILES: c12c(cccc1C=[N]1[Ni]3(O2)([OH2])([OH2])[N](=Cc2c(c(ccc2)OC)O3)CCC1)OC
• Title of publication: Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II)
• Authors of publication: Datta, Amitabha; Machura, Barbara; Huang, Jui-Hsien; Sheu, Shiann-Cherng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m399
• a: 7.492 ± 0.0002 Å
• b: 22.1442 ± 0.0006 Å
• c: 11.6045 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.24 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes