Information card for entry 4514930

Structure parameters

• Common name: Grubbs catalyst
• Chemical name: Benzylidene-bis(tricyclohexylphosphino)-dichlororuthenium
• Formula: C172 H288 Cl8 P8 Ru4
• Calculated formula: C172 H288 Cl8 P8 Ru4
• Title of publication: Characterization of Reactive Organometallic Species via MicroED.
• Authors of publication: Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.
• Journal of publication: ACS central science
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1507 - 1513
• a: 9.68 ± 0.002 Å
• b: 25.65 ± 0.005 Å
• c: 16.08 ± 0.003 Å
• α: 90 ± 0.03°
• β: 92.63 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 3988.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1882
• Residual factor for significantly intense reflections: 0.1595
• Weighted residual factors for significantly intense reflections: 0.3788
• Weighted residual factors for all reflections included in the refinement: 0.3997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.803
• Diffraction radiation wavelength: 0.01969 Å
• Diffraction radiation type: 300KeVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No