Information card for entry 7001979

Structure parameters

• Formula: C31 H34 I N3
• Calculated formula: C31 H34 I N3
• SMILES: c1n(c(c(c2ccccc2)[n+]1[C@@H]1CCCC[C@H]1/N=C/c1ccccc1)c1ccccc1)C(C)C.[I-]
• Title of publication: Synthesis of rhodium(I) and iridium(I) complexes of chiral N-heterocyclic carbenes and their application to asymmetric transfer hydrogenation
• Authors of publication: Dyson, Gavin; Frison, Jean-Cédric; Whitwood, Adrian C.; Douthwaite, Richard E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7141
• a: 9.3749 ± 0.0006 Å
• b: 11.8875 ± 0.0008 Å
• c: 51.257 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5712.3 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No