Information card for entry 7031149

Structure parameters

• Formula: C49 H49 B Ir N2 P
• Calculated formula: C49 H49 B Ir N2 P
• SMILES: [Ir]1234([P](CCn5[n]1ccc5)(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 N,N and P,N ligands as catalysts for the hydrothiolation of alkynesBased on the presentation given at Dalton Discussion No. 6, 9?11th September 2003, University of York, UK.Electronic supplementary information (ESI) available: Listing of 1H NMR data for the alkenyl protons of alkenyl sulfides. See http://www.rsc.org/suppdata/dt/b3/b303774f/
• Authors of publication: Burling, Suzanne; Field, Leslie D.; Messerle, Barbara A.; Vuong, Khuong Q.; Turner, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 4181
• a: 34.832 ± 0.008 Å
• b: 55.975 ± 0.013 Å
• c: 8.1474 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15885 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No