Information card for entry 7053428

Structure parameters

• Formula: C19 H17 F3 N2 O4 P Rh S
• Calculated formula: C19 H17 F3 N2 O4 P Rh S
• SMILES: [Rh]1([P](CCn2[n]1ccc2)(c1ccccc1)c1ccccc1)(C#[O])OS(=O)(=O)C(F)(F)F
• Title of publication: Improving intramolecular hydroamination Rh(i) and Ir(i) catalysts through targeted ligand modification
• Authors of publication: Beeren, Sophie R.; Dabb, Serin L.; Edwards, Gavin; Smith, Matthew K.; Willis, Anthony C.; Messerle, Barbara A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1200
• a: 12.002 ± 0.002 Å
• b: 11.376 ± 0.002 Å
• c: 15.535 ± 0.003 Å
• α: 90°
• β: 94.51 ± 0.03°
• γ: 90°
• Cell volume: 2114.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No