Information card for entry 4118005

Structure parameters

• Common name: jongc03
• Chemical name: Tp'Rh(CNneopentyl)(CCCMe3)Br
• Formula: C31 H50 B Br N7 O Rh
• Calculated formula: C31 H50 B Br N7 O Rh
• SMILES: [Rh]12(Br)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(C#[N]CC(C)(C)C)C#CC(C)(C)C.O1CCCC1
• Title of publication: C-H Activation of Terminal Alkynes by Tris-(3,5-dimethylpyrazolyl)boraterhodiumneopentylisocyanide: New Metal-Carbon Bond Strengths
• Authors of publication: Gyeongshin Choi; James Morris; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9276 - 9284
• a: 9.2715 ± 0.0018 Å
• b: 10.938 ± 0.002 Å
• c: 16.787 ± 0.003 Å
• α: 90°
• β: 97.152 ± 0.004°
• γ: 90°
• Cell volume: 1689.2 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No