Information card for entry 2226988

Structure parameters

• Chemical name: Bis(4-acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato- κ^2^<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide- κ<i>O</i>)nickel(II)
• Formula: C30 H36 N6 Ni O6
• Calculated formula: C30 H36 N6 Ni O6
• SMILES: c12n(c3ccccc3)nc(c2C(C)=[O][Ni]2(O1)(Oc1c(c(C)nn1c1ccccc1)C(C)=[O]2)([O]=CN(C)C)[O]=CN(C)C)C
• Title of publication: Bis(4-acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)nickel(II)
• Authors of publication: Zhu, Hualing; Wei, Zhen; Bu, Luxia; Xu, Xiaoping; Shi, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m904
• a: 8.7201 ± 0.0017 Å
• b: 17.119 ± 0.003 Å
• c: 9.852 ± 0.002 Å
• α: 90°
• β: 101.56 ± 0.03°
• γ: 90°
• Cell volume: 1440.9 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0331
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes