Information card for entry 4515480

Structure parameters

• Chemical name: [N1-(2,6-Bis-(3-pentyl)phenyl)-N2-benzyl)-2-imidazolidinylidene] (2-isopropoxyphenylmethylene)ruthenium(II) chloride
• Formula: C36 H48 Cl2 N2 O Ru
• Calculated formula: C36 H48 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cccc1C(CC)CC)C(CC)CC)Cc1ccccc1
• 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: 19.3364 ± 0.0002 Å
• b: 10.43031 ± 0.00012 Å
• c: 16.58648 ± 0.00019 Å
• α: 90°
• β: 95.7369 ± 0.001°
• γ: 90°
• Cell volume: 3328.48 ± 0.06 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No