Information card for entry 4069863

Structure parameters

• Formula: C39 H60 Br N3 O P Re
• Calculated formula: C39 H60 Br N3 O P Re
• SMILES: C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[ReH]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Br)N=O
• Title of publication: Development of Rhenium Catalysts for Amine Borane Dehydrocoupling and Transfer Hydrogenation of Olefins
• Authors of publication: Jiang, Yanfeng; Blacque, Olivier; Fox, Thomas; Frech, Christian M.; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5493
• a: 12.3151 ± 0.0001 Å
• b: 17.3984 ± 0.0001 Å
• c: 18.9751 ± 0.0002 Å
• α: 90°
• β: 104.296 ± 0.001°
• γ: 90°
• Cell volume: 3939.76 ± 0.06 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: 0.0394
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No