Information card for entry 7101115

Structure parameters

• Formula: C29 H36 Cl N2 Rh
• Calculated formula: C29 H36 Cl N2 Rh
• SMILES: [Rh]123(Cl)(=C4N(C=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Diastereoselective metal-catalyzed [4+2+2] carbocyclization reactions utilizing a rhodium(I) N-heterocyclic carbene (NHC) complex: the first example of a rhodium(I)-NHC-catalyzed carbocyclization
• Authors of publication: Evans, P. Andrew; Baum, Erich W.; Fazal, Aleem N.; Pink, Maren
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 1
• a: 32.464 ± 0.002 Å
• b: 32.464 Å
• c: 9.9286 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10463.7 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No