Information card for entry 4105030

Structure parameters

• Common name: jonme05, 2-Cl
• Chemical name: Tp'Rh(CNR)(C6F5)Cl
• Formula: C27 H33 B Cl F5 N7 Rh
• Calculated formula: C27 H33 B Cl F5 N7 Rh
• SMILES: [Rh]12(Cl)(C#[N]CC(C)(C)C)(c3c(F)c(F)c(F)c(F)c3F)[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C
• Title of publication: Energetics of C-H Bond Activation of Fluorinated Aromatic Hydrocarbons Using a [Tp'Rh(CNneopentyl)] Complex
• Authors of publication: Meagan E. Evans; Catherine L. Burke; Sornanong Yaibuathes; Eric Clot; Odile Eisenstein; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13464 - 13473
• a: 8.0818 ± 0.0007 Å
• b: 17.0067 ± 0.0014 Å
• c: 21.3708 ± 0.0018 Å
• α: 90°
• β: 98.717 ± 0.002°
• γ: 90°
• Cell volume: 2903.4 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No