Information card for entry 4119463

Structure parameters

• Chemical name: Aqua(dibromo)(nitrosyl-κ<i>N</i>){bis[tris(1-methylethyl)phosphane]}rhenium(I) tetrahydrofuran disolvate
• Formula: C26 H60 Br2 N O4 P2 Re
• Calculated formula: C26 H60 Br2 N O4 P2 Re
• SMILES: C(C)(C)[P](C(C)C)(C(C)C)[Re](N=O)([P](C(C)C)(C(C)C)C(C)C)(Br)(Br)[OH2].C1CCCO1.C1CCCO1
• Title of publication: The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations
• Authors of publication: Yanfeng Jiang; Birgitta Schirmer; Olivier Blacque; Thomas Fox; Stefan Grimme; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4088 - 4102
• a: 11.4412 ± 0.0002 Å
• b: 22.9354 ± 0.0003 Å
• c: 13.1231 ± 0.0002 Å
• α: 90°
• β: 93.608 ± 0.001°
• γ: 90°
• Cell volume: 3436.79 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No