Information card for entry 4069867

Structure parameters

• Chemical name: 3,3-dimethyl-1,2-diene-carbene mono-nitrosyl bis-tricyclohexylphosphine rhenium bromo fluoride
• Formula: C53 H86 Br F N O P2 Re
• Calculated formula: C53 H86 Br F N O P2 Re
• SMILES: C(C=C(C)C)=[Re](N=O)(F)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)Br.c1ccccc1.c1ccccc1
• Title of publication: From Alkynes to Carbenes Mediated by [Re(Br)(H)(NO)(PR3)2] (R = Cy,iPr) Complexes
• 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: 16
• Pages of publication: 4670
• a: 13.5086 ± 0.0001 Å
• b: 21.8882 ± 0.0001 Å
• c: 18.4925 ± 0.0001 Å
• α: 90°
• β: 107.488 ± 0.001°
• γ: 90°
• Cell volume: 5215.12 ± 0.06 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: 0.0432
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No