Information card for entry 2020611

Structure parameters

• Chemical name: [Hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato](phenolato-κ<i>O</i>)(tetrahydrofuran-κ<i>O</i>)nickel(II) tetrahydrofuran monosolvate
• Formula: C41 H43 B N6 Ni O3
• Calculated formula: C41 H43 B N6 Ni O3
• SMILES: [Ni]12([n]3n([BH](n4[n]1c(cc4)c1ccccc1)n1[n]2c(cc1)c1ccccc1)ccc3c1ccccc1)(Oc1ccccc1)[O]1CCCC1.O1CCCC1
• 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: 10.868 ± 0.004 Å
• b: 11.985 ± 0.004 Å
• c: 28.705 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3739 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes