Information card for entry 4104732

Structure parameters

• Common name: jonrr09
• Chemical name: Tp*Rh(CNneopentyl)(CH2CH2CHCl)Cl
• Formula: C25 H41 B Cl4 N7 Rh
• Calculated formula: C25 H41 B Cl4 N7 Rh
• SMILES: [Rh]12(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[N]CC(C)(C)C)CCCCl.C(Cl)Cl
• Title of publication: Selective C-H Activation of Haloalkanes using a Rhodiumtrispyrazolylborate Complex
• Authors of publication: Andrew J. Vetter; Ryan D. Rieth; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10742 - 10752
• a: 15.2657 ± 0.0016 Å
• b: 14.4366 ± 0.0015 Å
• c: 14.4993 ± 0.0015 Å
• α: 90°
• β: 102.217 ± 0.001°
• γ: 90°
• Cell volume: 3123.1 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1085
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No