Information card for entry 2233245

Structure parameters

• Chemical name: {4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate
• Formula: C21 H26 N2 Ni O3
• Calculated formula: C21 H26 N2 Ni O3
• SMILES: c12ccc(cc1C=[N]1[Ni]3(O2)[N](=Cc2c(ccc(c2)C)O3)CC(C)(C1)C)C.O
• Title of publication: {4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate
• Authors of publication: Kargar, Hadi; Kia, Reza; Sharafi, Zahra; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m82
• a: 13.3333 ± 0.0004 Å
• b: 15.9424 ± 0.0005 Å
• c: 9.9965 ± 0.0003 Å
• α: 90°
• β: 104.736 ± 0.001°
• γ: 90°
• Cell volume: 2055.01 ± 0.11 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: 0.0418
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes