Information card for entry 4106161

Structure parameters

• Chemical name: Bromo-(η2-ethylene)-(9,9-dimethyl-4,5-(diphenylphosphino)(diphenyl-o-phenylene-phosphino)-9-silaxanthene-P,P')-nitrosyl-rhenium(I)
• Formula: C40 H35 Br N O2 P2 Re Si
• Calculated formula: C40 H35 Br N O2 P2 Re Si
• SMILES: [CH2]1=[CH2][Re]231(c1c(cccc1)[P]2(c1cccc2c1Oc1c(cccc1[Si]2(C)C)[P]3(c1ccccc1)c1ccccc1)c1ccccc1)(N=O)Br
• Title of publication: Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile ligand)(large-bite-angle diphosphine)] Complexes as Highly Active Catalysts in Olefin Hydrogenations
• Authors of publication: Balz Dudle; Kunjanpillai Rajesh; Olivier Blacque; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8168 - 8178
• a: 9.8141 ± 0.0001 Å
• b: 15.7671 ± 0.0002 Å
• c: 23.1408 ± 0.0003 Å
• α: 90°
• β: 93.946 ± 0.001°
• γ: 90°
• Cell volume: 3572.32 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 8
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No