Information card for entry 2204197

Structure parameters

• Chemical name: Bis(N,N-dimethylformamide-κO)bis[1-phenyl-3-methyl-4-benzoyl-1H-pyrazol- 5(4H)-onato-κ^2^O,O']nickel(II)
• Formula: C40 H40 N6 Ni O6
• Calculated formula: C40 H40 N6 Ni O6
• SMILES: c1(ccccc1)n1nc(c2c1O[Ni]1(Oc3n(c4ccccc4)nc(c3C(c3ccccc3)=[O]1)C)([O]=C2c1ccccc1)([O]=CN(C)C)[O]=CN(C)C)C
• Title of publication: Bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)bis[1-phenyl-3-methyl-4-benzoyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-onato-κ^2^<i>O</i>,<i>O</i>']nickel(II)
• Authors of publication: Xiao-Ping Shen; Ai-Hua Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1228 - m1230
• a: 10.048 ± 0.002 Å
• b: 9.3746 ± 0.0019 Å
• c: 19.101 ± 0.004 Å
• α: 90°
• β: 90.87 ± 0.03°
• γ: 90°
• Cell volume: 1799 ± 0.6 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes