Information card for entry 4073084

Structure parameters

• Formula: C21 H23 Cl3 Ir N2 O P
• Calculated formula: C21 H23 Cl3 Ir N2 O P
• SMILES: [Ir]1([P](CCn2[n]1c(cc2C)C)(c1ccccc1)c1ccccc1)(Cl)C#[O].ClCCl
• 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: 11.2909 ± 0.0018 Å
• b: 19.373 ± 0.003 Å
• c: 20.89 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4569.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No