Information card for entry 7021053

Structure parameters

• Formula: C50 H65 Cl2 N2 P Ru
• Calculated formula: C50 H65 Cl2 N2 P Ru
• SMILES: C1(N(c2ccccc2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ru](=Cc1ccccc1)(Cl)(Cl)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Assessing the ligand properties of 1,3-dimesitylbenzimidazol-2-ylidene in ruthenium-catalyzed olefin metathesis.
• Authors of publication: Borguet, Yannick; Zaragoza, Guillermo; Demonceau, Albert; Delaude, Lionel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7287 - 7296
• a: 9.7323 ± 0.0005 Å
• b: 37.4221 ± 0.0019 Å
• c: 12.4794 ± 0.0005 Å
• α: 90°
• β: 90.151 ± 0.002°
• γ: 90°
• Cell volume: 4545 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1197
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No