Information card for entry 4121053

Structure parameters

• Common name: jonyj17
• Formula: C24 H42 B Br N6 P Rh
• Calculated formula: C24 H42 B Br N6 P Rh
• SMILES: [Rh]12(Br)([P](C)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)/C=C/C(C)(C)C
• Title of publication: Kinetic and Thermodynamic Selectivity of Intermolecular C-H Activation at [Tp'Rh(PMe3)]. How Does the Ancillary Ligand Affect the Metal-Carbon Bond Strength?
• Authors of publication: Yunzhe Jiao; James Morris; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16198 - 16212
• a: 13.377 ± 0.0018 Å
• b: 13.806 ± 0.0018 Å
• c: 30.587 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5648.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No