Information card for entry 7001978

Structure parameters

• Formula: C41 H57 Cl Ir N3 O
• Calculated formula: C41 H57 Cl Ir N3 O
• SMILES: C1(=[Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)Cl)N(C=C(c2ccccc2)N1[C@@H]1CCCC[C@H]1/N=C/c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)C(C)C
• 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: 12.7958 ± 0.0007 Å
• b: 16.4449 ± 0.0009 Å
• c: 18.4264 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3877.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0206
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No