Information card for entry 4073086

Structure parameters

• Formula: C24 H29 Cl Ir N2 O P
• Calculated formula: C24 H29 Cl Ir N2 O P
• SMILES: [Ir]1(Cl)([P](CCn2[n]1c(cc2C(C)C)C(C)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: 8.553 ± 0.002 Å
• b: 12.153 ± 0.003 Å
• c: 12.481 ± 0.004 Å
• α: 113.091 ± 0.004°
• β: 90.348 ± 0.004°
• γ: 91.196 ± 0.004°
• Cell volume: 1193 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No