Information card for entry 2210522

Structure parameters

• Chemical name: Bis{4-[(Z)-(2,4-dimethylphenylamino)phenylmethylene]-3-methyl-1-phenyl-1H- pyrazol-5(4H)-onatoκ^2^N,O}(ethanol-κO)nickel(II)
• Formula: C52 H50 N6 Ni O3
• Calculated formula: C52 H50 N6 Ni O3
• SMILES: [Ni]12(Oc3n(nc(c3C(=[N]1c1ccc(cc1C)C)c1ccccc1)C)c1ccccc1)(Oc1n(nc(c1C(=[N]2c1ccc(cc1C)C)c1ccccc1)C)c1ccccc1)[OH]CC
• Title of publication: Bis{4-[(<i>Z</i>)-(2,4-dimethylphenylamino)phenylmethylene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-onato-κ^2^<i>N</i>,<i>O</i>}(ethanol-κ<i>O</i>)nickel(II)
• Authors of publication: Ma, Rong-Ming; Sun, Shao-Fa; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2723 - m2724
• a: 24.478 ± 0.001 Å
• b: 14.8835 ± 0.0006 Å
• c: 12.6757 ± 0.0005 Å
• α: 90°
• β: 99.366 ± 0.001°
• γ: 90°
• Cell volume: 4556.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.085
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes