Information card for entry 7026049

Structure parameters

• Common name: jontt14
• Formula: C29 H35 B F4 N6 P Rh
• Calculated formula: C29 H35 B F4 N6 P Rh
• SMILES: [RhH]12([P](c3ccccc3)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)c1c(F)c(F)cc(F)c1F
• Title of publication: Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents.
• Authors of publication: Tanabe, Taro; Brennessel, William W.; Clot, Eric; Eisenstein, Odile; Jones, William D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10495 - 10509
• a: 11.94 ± 0.0008 Å
• b: 18.7449 ± 0.0013 Å
• c: 14.5298 ± 0.001 Å
• α: 90°
• β: 109.712 ± 0.001°
• γ: 90°
• Cell volume: 3061.4 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No