Information card for entry 1513621

Structure parameters

• Common name: 1, jonyj09
• Formula: C18 H31 B Cl2 N6 O3 P Rh
• Calculated formula: C18 H31 B Cl2 N6 O3 P Rh
• SMILES: [Rh]12(Cl)(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)[P](OC)(OC)OC
• 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: 10.677 ± 0.003 Å
• b: 12.392 ± 0.003 Å
• c: 18.636 ± 0.004 Å
• α: 90°
• β: 90.104 ± 0.005°
• γ: 90°
• Cell volume: 2465.7 ± 1.1 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: 0.0622
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No