Information card for entry 7027370

Structure parameters

• Formula: C27 H38 B Li N6
• Calculated formula: C27 H38 B Li N6
• SMILES: [Li]12[n]3n(ccc3C(C)(C)C)[B](n3[n]1c(cc3)C(C)(C)C)(n1[n]2c(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: 18.6329 ± 0.001 Å
• b: 16.1563 ± 0.0009 Å
• c: 18.7233 ± 0.001 Å
• α: 90°
• β: 90.454 ± 0.001°
• γ: 90°
• Cell volume: 5636.3 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No