Information card for entry 7027369

Structure parameters

• Formula: C27 H38 B N6 Tl
• Calculated formula: C27 H38 B N6 Tl
• SMILES: [Tl]1[n]2n(ccc2C(C)(C)C)[B](n2[n]1c(cc2)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: 15.2499 ± 0.0007 Å
• b: 13.8902 ± 0.0007 Å
• c: 15.3951 ± 0.0007 Å
• α: 90°
• β: 117.055 ± 0.001°
• γ: 90°
• Cell volume: 2904.2 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0585
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No