Information card for entry 4070377

Structure parameters

• Chemical name: bis(tricyclohexylphosphino)dichloro[(4-bromophenyl)methylidene]ruthenium(II) benzene solvate
• Formula: C49 H77 Br Cl2 P2 Ru
• Calculated formula: C49 H77 Br Cl2 P2 Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=Cc1ccc(Br)cc1.c1ccccc1
• Title of publication: Steric and Electronic Effects of Carbene Substitution in Grubbs First-Generation Catalysts
• Authors of publication: Lane, David R.; Beavers, Christine M.; Olmstead, Marilyn M.; Schore, Neil E.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6789
• a: 9.8233 ± 0.0006 Å
• b: 12.685 ± 0.0008 Å
• c: 20.9842 ± 0.0012 Å
• α: 74.32 ± 0.002°
• β: 80.179 ± 0.002°
• γ: 69.2 ± 0.002°
• Cell volume: 2345.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No