Information card for entry 4118006

Structure parameters

• Common name: jongc04
• Chemical name: Tp'Rh(CNneopentyl)(CCSiMe3)Cl
• Formula: C32 H48 B Cl N7 Rh Si
• Calculated formula: C32 H48 B Cl N7 Rh Si
• SMILES: [Rh]12(Cl)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(C#[N]CC(C)(C)C)C#C[Si](C)(C)C.c1ccccc1
• 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: 19.9666 ± 0.0013 Å
• b: 11.1947 ± 0.0007 Å
• c: 32.531 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7271.3 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0891
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No