Information card for entry 1534135

Structure parameters

• Formula: C40 H59 Cl2 N2 P Ru
• Calculated formula: C40 H59 Cl2 N2 P Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: The divergent effects of strong NHC donation in catalysis
• Authors of publication: Lummiss, Justin A. M.; Higman, Carolyn S.; Fyson, Devon L.; McDonald, Robert; Fogg, Deryn E.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6739
• a: 12.2117 ± 0.0003 Å
• b: 18.0562 ± 0.0006 Å
• c: 18.2926 ± 0.0006 Å
• α: 90°
• β: 103.741 ± 0.002°
• γ: 90°
• Cell volume: 3918 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1068
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No