Information card for entry 4066226

Structure parameters

• Formula: C41 H45 Cl N2 O2 P Rh
• Calculated formula: C41 H45 Cl N2 O2 P Rh
• SMILES: [Rh]123(Cl)(=C4N(C(OP(=O)(c5ccccc5)c5ccccc5)=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 18.6377 ± 0.0005 Å
• b: 11.2954 ± 0.0004 Å
• c: 19.2758 ± 0.0006 Å
• α: 90°
• β: 107.192 ± 0.002°
• γ: 90°
• Cell volume: 3876.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No