Information card for entry 7013737

Structure parameters

• Formula: C48 H40 B N6 Tl
• Calculated formula: C48 H40 B N6 Tl
• SMILES: [Tl]12[n]3n(ccc3C(c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3)C(c1ccccc1)c1ccccc1)n1[n]2c(cc1)C(c1ccccc1)c1ccccc1
• 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: 12.7005 ± 0.0004 Å
• b: 15.5585 ± 0.0005 Å
• c: 20.1853 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3988.6 ± 0.2 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0656
• Goodness-of-fit parameter for all reflections: 0.836
• Goodness-of-fit parameter for significantly intense reflections: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No