Information card for entry 4065234

Structure parameters

• Common name: compound 3c
• Chemical name: RhCl(NBD){1-(2-NHBoc-ethyl)-3-trityl-imidazolin-2-ylidene}]
• Formula: C40 H45 Cl N5 O2 Rh
• Calculated formula: C40 H45 Cl N5 O2 Rh
• SMILES: [Rh]123(Cl)(=C4N(C=CN4C(c4ccccc4)(c4ccccc4)c4ccccc4)CCNC(=O)OC(C)(C)C)[CH]4=[CH]1C1[CH]3=[CH]2C4C1.N#CC.N#CC
• Title of publication: N-Heterocyclic Carbene-Amide Rhodium(I) Complexes: Structures, Dynamics, and Catalysis
• Authors of publication: Busetto, Luigi; Cassani, M. Cristina; Femoni, Cristina; Mancinelli, Michele; Mazzanti, Andrea; Mazzoni, Rita; Solinas, Gavino
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5258
• a: 13.1294 ± 0.0013 Å
• b: 9.7921 ± 0.001 Å
• c: 29.874 ± 0.003 Å
• α: 90°
• β: 93.544 ± 0.001°
• γ: 90°
• Cell volume: 3833.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No