Information card for entry 4073085

Structure parameters

• Formula: C20 H21 Cl N2 O P Rh
• Calculated formula: C20 H21 Cl N2 O P Rh
• SMILES: [Rh]1(Cl)([P](CCn2[n]1c(cc2C)C)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Rhodium(I) and Iridium(I) Complexes with Bidentate Phosphine−Pyrazolyl Ligands: Highly Efficient Catalysts for the Hydroamination Reaction
• Authors of publication: Field, Leslie D.; Messerle, Barbara A.; Vuong, Khuong Q.; Turner, Peter; Failes, Tim
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2058
• a: 12.079 ± 0.0015 Å
• b: 10.4534 ± 0.0013 Å
• c: 16.206 ± 0.002 Å
• α: 90°
• β: 102.057 ± 0.002°
• γ: 90°
• Cell volume: 2001.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No