Information card for entry 7226755

Structure parameters

• Formula: C39 H38 Cl2 N2 O Ru
• Calculated formula: C39 H38 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)(=C2N([C@H]([C@H](N2c2c(cccc2)c2ccccc2)C)C)c2c(cccc2)c2ccccc2)=Cc2ccccc2[O]1C(C)C
• Title of publication: Methyl and phenyl substituent effects on the catalytic behavior of NHC ruthenium complexes
• Authors of publication: Perfetto, Alessandra; Bertolasi, Valerio; Costabile, Chiara; Paradiso, Veronica; Caruso, Tonino; Longo, Pasquale; Grisi, Fabia
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 98
• Pages of publication: 95793
• a: 10.7017 ± 0.0001 Å
• b: 23.314 ± 0.0004 Å
• c: 13.8832 ± 0.0002 Å
• α: 90°
• β: 103.094 ± 0.0009°
• γ: 90°
• Cell volume: 3373.79 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0443
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No