Information card for entry 4121056

Structure parameters

• Common name: jonyj18
• Formula: C21 H36 B Br N6 O P Rh
• Calculated formula: C21 H36 B Br N6 O 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)CC(=O)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: 10.5968 ± 0.0006 Å
• b: 20.1506 ± 0.0011 Å
• c: 12.9951 ± 0.0007 Å
• α: 90°
• β: 111.081 ± 0.001°
• γ: 90°
• Cell volume: 2589.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No