Information card for entry 7027371

Structure parameters

• Formula: C27 H39 B N6
• Calculated formula: C27 H39 B N6
• SMILES: [B]([n]1[nH]c(cc1)C(C)(C)C)(n1nc(cc1)C(C)(C)C)(n1nc(cc1)C(C)(C)C)c1ccccc1
• Title of publication: Phenyl tris(3-tert-butylpyrazolyl)borato complexes of lithium and thallium, [PhTpBut]M (M = Li, Tl): a novel structure for a monomeric tris(pyrazolyl)boratothallium complex and a study of its stereochemical nonrigidity by 1H and 205Tl NMR spectroscopy
• Authors of publication: Kisko, Jennifer L.; Hascall, Tony; Kimblin, Clare; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1929
• a: 11.6639 ± 0.0008 Å
• b: 12.1658 ± 0.0008 Å
• c: 12.248 ± 0.0008 Å
• α: 114.003 ± 0.001°
• β: 101.409 ± 0.001°
• γ: 109.44 ± 0.001°
• Cell volume: 1380.66 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.1842
• Weighted residual factors for significantly intense reflections: 0.161
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No