Information card for entry 7107598

Structure parameters

• Formula: C90 H93 Cl4 Ir N4 O2
• Calculated formula: C90 H93 Cl4 Ir N4 O2
• SMILES: [Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1c4c(cc5c1[C@@H]1CC[C@H]5C1)[C@H]1CC[C@@H]4C1)cc2)c1c2c(cc4c1[C@@H]1CC[C@H]4C1)[C@H]1CC[C@@H]2C1)cc3)c1c2c(cc3c1[C@@H]1CC[C@H]3C1)[C@H]1CC[C@@H]2C1)cc6)c1c2c(cc3c1[C@@H]1CC[C@H]3C1)[C@H]1CC[C@@H]2C1)([OH]CC)C.OC.ClCCl.ClCCl
• Title of publication: Highly enantioselective intermolecular carbene insertion to C-H and Si-H bonds catalyzed by a chiral iridium(III) complex of a D4-symmetric Halterman porphyrin ligand
• Authors of publication: Jing-Cui Wang; Zhen-Jiang Xu; Zhen Guo; Qing-Hai Deng; Cong-Ying Zhou; Xiao-Long Wan; Chi-Ming Che
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4299
• a: 9.832 ± 0.0005 Å
• b: 28.1647 ± 0.0016 Å
• c: 14.3172 ± 0.0008 Å
• α: 90°
• β: 102.444 ± 0.001°
• γ: 90°
• Cell volume: 3871.5 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No