Information card for entry 7001149

Structure parameters

• Formula: C51 H53 B Cl2 N2 P Rh
• Calculated formula: C51 H53 B Cl2 N2 P Rh
• SMILES: [Rh]1234([P](CCc5[n]1ccn5C)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 14.459 ± 0.004 Å
• b: 27.437 ± 0.008 Å
• c: 11.669 ± 0.003 Å
• α: 90°
• β: 108.354 ± 0.005°
• γ: 90°
• Cell volume: 4394 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No