Information card for entry 4076416

Structure parameters

• Formula: C24 H25 N O P Re
• Calculated formula: C24 H25 N O P Re
• SMILES: [CH2]1=[CH2][Re]2341([CH2]=[CH]2[CH]3=[CH2]4)(N=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ethylene Reactions of a [ReH(η2-BH4)(NO)(PPh3)2] Complex: Reductive Elimination of Ethane and Oxidative Coupling to Butadiene
• Authors of publication: Dudle, Balz; Blacque, Olivier; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1832
• a: 9.0774 ± 0.0002 Å
• b: 22.2969 ± 0.0005 Å
• c: 10.8304 ± 0.0003 Å
• α: 90°
• β: 104.302 ± 0.003°
• γ: 90°
• Cell volume: 2124.11 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No