Information card for entry 4072545

Structure parameters

• Formula: C39 H36 Cl N2 Rh
• Calculated formula: C39 H36 Cl N2 Rh
• SMILES: [Rh]123(Cl)(=C4N5C(=C6N4[C@@H](Cc4c6cccc4)c4ccccc4)c4c(C[C@H]5c5ccccc5)cccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Chiral N-Heterocyclic Carbenes with Restricted Flexibility in Asymmetric Catalysis†
• Authors of publication: Baskakov, Denys; Herrmann, Wolfgang A.; Herdtweck, Eberhardt; Hoffmann, Stephan D.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 626
• a: 11.0849 ± 0.0001 Å
• b: 14.3306 ± 0.0001 Å
• c: 20.1878 ± 0.0001 Å
• α: 90°
• β: 100.503 ± 0.0003°
• γ: 90°
• Cell volume: 3153.17 ± 0.04 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No