Information card for entry 2227172

Structure parameters

• Chemical name: Bis[4-(4-chlorobenzoyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato- κ^2^<i>O</i>,<i>O</i>']bis(methanol-κ<i>O</i>)nickel(II)
• Formula: C36 H32 Cl2 N4 Ni O6
• Calculated formula: C36 H32 Cl2 N4 Ni O6
• SMILES: c12C(c3ccc(cc3)Cl)=[O][Ni]3(Oc2n(nc1C)c1ccccc1)([O]=C(c1c(nn(c1O3)c1ccccc1)C)c1ccc(cc1)Cl)([OH]C)[OH]C
• Title of publication: Bis[4-(4-chlorobenzoyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>O</i>']bis(methanol-κ<i>O</i>)nickel(II)
• Authors of publication: Zhang, Xin; Huang, Meng; Du, Cong; Han, Junjing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1361
• a: 11.8398 ± 0.0007 Å
• b: 12.3162 ± 0.0007 Å
• c: 13.2104 ± 0.0008 Å
• α: 90°
• β: 114.706 ± 0.001°
• γ: 90°
• Cell volume: 1750.03 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes