Information card for entry 4515481

Structure parameters

• Chemical name: [N1-(2,6-Bis-(diphenylmethyl)-4-methylphenyl)-N2-benzyl)-2-imidazolidinylidene] (2-isopropoxyphenylmethylene)ruthenium(II) chloride
• Formula: C53 H50 Cl2 N2 O Ru
• Calculated formula: C53 H50 Cl2 N2 O Ru
• Title of publication: Specialized Ruthenium Olefin Metathesis Catalysts Bearing Bulky Unsymmetrical NHC Ligands: Computations, Synthesis, and Application
• Authors of publication: Małecki, Paweł; Gajda, Katarzyna; Gajda, Roman; Woźniak, Krzysztof; Trzaskowski, Bartosz; Kajetanowicz, Anna; Grela, Karol
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 587
• a: 13.16 ± 0.0002 Å
• b: 10.12687 ± 0.00013 Å
• c: 37.8176 ± 0.0006 Å
• α: 90°
• β: 98.1376 ± 0.0015°
• γ: 90°
• Cell volume: 4989.19 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0856
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No