Information card for entry 2020609

Structure parameters

• Chemical name: (2,6-Dimethylphenolato-κ<i>O</i>)[hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato]nickel(II)
• Formula: C35 H31 B N6 Ni O
• Calculated formula: C35 H31 B N6 Ni O
• SMILES: [Ni]12(Oc3c(cccc3C)C)[n]3n([BH](n4[n]1c(cc4)c1ccccc1)n1[n]2c(cc1)c1ccccc1)ccc3c1ccccc1
• Title of publication: Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides
• Authors of publication: Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 791 - 796
• a: 11.69 ± 0.003 Å
• b: 11.844 ± 0.004 Å
• c: 25.618 ± 0.006 Å
• α: 91.698 ± 0.006°
• β: 93.037 ± 0.004°
• γ: 119.345 ± 0.003°
• Cell volume: 3081.2 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes