Information card for entry 7001148

Structure parameters

• Formula: C49 H49 B Ir N2 P
• Calculated formula: C49 H49 B Ir N2 P
• SMILES: [Ir]1234([P](Cc5[n]1ccn5C)(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 containing bidentate phosphine-imidazolyl donor ligands as catalysts for the hydroamination and hydrothiolation of alkynes
• Authors of publication: Field, Leslie D.; Messerle, Barbara A.; Vuong, Khuong Q.; Turner, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3599 - 3614
• a: 13.971 ± 0.003 Å
• b: 9.6981 ± 0.0018 Å
• c: 29.84 ± 0.006 Å
• α: 90°
• β: 96.844 ± 0.003°
• γ: 90°
• Cell volume: 4014.3 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No