Information card for entry 7226759

Structure parameters

• Formula: C47.5 H43 Cl2 N2 Rh
• Calculated formula: C47.5 H43 Cl2 N2 Rh
• SMILES: [Rh]123(Cl)(=C4N([C@H]([C@H](N4c4c(cccc4)c4ccccc4)c4ccccc4)c4ccccc4)c4c(cccc4)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4.C(Cl)Cl
• 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: 11.6821 ± 0.0003 Å
• b: 16.0026 ± 0.0006 Å
• c: 22.6928 ± 0.0009 Å
• α: 93.279 ± 0.0019°
• β: 103.21 ± 0.003°
• γ: 91.676 ± 0.002°
• Cell volume: 4119.4 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No