Information card for entry 7013745

Structure parameters

• Formula: C58 H61 B N10 Ni O3 S
• Calculated formula: C58 H61 B N10 Ni O3 S
• SMILES: [Ni]12([O]=CN(C)C)([O]=CN(C)C)([n]3n(ccc3C(c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3)C(c1ccccc1)c1ccccc1)n1[n]2c(cc1)C(c1ccccc1)c1ccccc1)N=C=S.O=CN(C)C
• Title of publication: The coordination chemistry of the hydrotris(3-diphenylmethylpyrazol-1-yl)borate (Tp(CHPh2)) ligand.
• Authors of publication: Rheingold, Arnold L.; Liable-Sands, Louise M; Golen, James A.; Yap, Glenn P. A.; Trofimenko, Swiatoslaw
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 598 - 604
• a: 12.1721 ± 0.0008 Å
• b: 20.9729 ± 0.0014 Å
• c: 21.7412 ± 0.0015 Å
• α: 90°
• β: 102.506 ± 0.002°
• γ: 90°
• Cell volume: 5418.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No