Information card for entry 2231768

Structure parameters

• Chemical name: Aqua(2,9'-dimethyl-1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diformato- κ^2^<i>O</i>,<i>O'</i>;κ<i>O</i>-nickel(II) monohydrate
• Formula: C16 H18 N2 Ni O6
• Calculated formula: C16 H18 N2 Ni O6
• SMILES: [Ni]12([O]=CO1)(OC=O)([OH2])[n]1c(C)ccc3ccc4ccc([n]2c4c13)C.O
• Title of publication: Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diformato-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-nickel(II) monohydrate
• Authors of publication: Xia, Ping; Lin, Jian-Li; Ni, Sheng-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1181
• a: 7.3992 ± 0.0015 Å
• b: 10.373 ± 0.002 Å
• c: 11.442 ± 0.002 Å
• α: 82.42 ± 0.03°
• β: 81.77 ± 0.03°
• γ: 76.1 ± 0.03°
• Cell volume: 839.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0494
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes