Information card for entry 4115626

Structure parameters

• Common name: Tp'Rh(CNneopentyl)(n-hexyl)Cl
• Formula: C28 H48 B Cl3 N7 Rh
• Calculated formula: C28 H48 B Cl3 N7 Rh
• SMILES: [Rh]12(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(CCCCCC)C#[N]CC(C)(C)C.ClCCl
• Title of publication: Investigation of the Mechanism of Alkane Reductive Elimination and Skeletal Isomerization in Tp'Rh(CNneopentyl)(R)H Complexes: The Role of Alkane Complexes
• Authors of publication: Todd O. Northcutt; Douglas D. Wick; Andrew J. Vetter; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 7257 - 7270
• a: 16.6278 ± 0.0003 Å
• b: 13.1465 ± 0.0003 Å
• c: 17.4185 ± 0.0003 Å
• α: 90°
• β: 116.338 ± 0.001°
• γ: 90°
• Cell volume: 3412.38 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.1151
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No