Information card for entry 4073083

Structure parameters

• Formula: C51 H53 B Ir N2 P
• Calculated formula: C51 H53 B Ir N2 P
• SMILES: [Ir]1234([P](CCn5[n]1c(cc5C)C)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 20.923 ± 0.004 Å
• b: 9.3077 ± 0.0016 Å
• c: 22.399 ± 0.004 Å
• α: 90°
• β: 104.074 ± 0.003°
• γ: 90°
• Cell volume: 4231.2 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No