Information card for entry 7013743

Structure parameters

• Formula: C102 H100 B2 Cl8 N12 Ni2 O10
• Calculated formula: C102 H92 B2 Cl8 N12 Ni2 O6
• SMILES: [BH]12n3ccc(C(c4ccccc4)c4ccccc4)[n]3[Ni]3([n]4n1ccc4C(c1ccccc1)c1ccccc1)([n]1n2ccc1C(c1ccccc1)c1ccccc1)([O]=C1C(O3)=[O][Ni]23([n]4c(ccn4[BH](n4[n]2c(cc4)C(c2ccccc2)c2ccccc2)n2[n]3c(cc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)(O1)[OH2])[OH2].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 17.502 ± 0.005 Å
• b: 16.341 ± 0.007 Å
• c: 18.6 ± 0.012 Å
• α: 90°
• β: 101.45 ± 0.04°
• γ: 90°
• Cell volume: 5214 ± 4 ų
• Cell temperature: 245 ± 2 K
• Ambient diffraction temperature: 245 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No