Information card for entry 4066225

Structure parameters

• Formula: C30 H38 Cl N2 O Rh
• Calculated formula: C30 H38 Cl N2 O Rh
• SMILES: COC1=CN(C(N1c1c(cc(cc1C)C)C)=[Rh]123[CH]4=[CH]1CC[CH]2=[CH]3CC4)c1c(cc(cc1C)C)C.[Cl-]
• Title of publication: Facile Derivatization of a “Chemo-active” NHC Incorporating an Enolate Backbone and Relevant Tuning of Its Electronic Properties
• Authors of publication: Benhamou, Laure; Vujkovic, Nadia; César, Vincent; Gornitzka, Heinz; Lugan, Noël; Lavigne, Guy
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2616
• a: 13.2 ± 0.005 Å
• b: 11.63 ± 0.005 Å
• c: 18.518 ± 0.005 Å
• α: 90°
• β: 100.288 ± 0.005°
• γ: 90°
• Cell volume: 2797.1 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No