Information card for entry 7026040

Structure parameters

• Common name: jontt06
• Formula: C24 H31 B D6 N6 P Rh
• Calculated formula: C24 H36 B D N6 P Rh
• SMILES: [Rh]12([2H])([P](C)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)c1ccccc1
• 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: 12.8303 ± 0.0011 Å
• b: 15.7867 ± 0.0013 Å
• c: 14.1339 ± 0.0017 Å
• α: 90°
• β: 111.057 ± 0.001°
• γ: 90°
• Cell volume: 2671.6 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No