Information card for entry 1513622

Structure parameters

• Common name: 3, jonyj11
• Formula: C19 H34 B Cl N6 O3 P Rh
• Calculated formula: C19 H34 B Cl N6 O3 P Rh
• SMILES: [Rh]12(Cl)([P](OC)(OC)OC)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)C
• Title of publication: Synthesis and energetics of Tp′Rh[P(OMe)3](R)H: a systematic investigation of ligand effects on C‒H activation at rhodium
• Authors of publication: Jiao, Yunzhe; Brennessel, William W.; Jones, William D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 804
• a: 19.0753 ± 0.0011 Å
• b: 8.1941 ± 0.0005 Å
• c: 33.2922 ± 0.0019 Å
• α: 90°
• β: 105.977 ± 0.001°
• γ: 90°
• Cell volume: 5002.7 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No