Information card for entry 4120144

Structure parameters

• Formula: C53 H40 Cl6 F3 Ir N6 O5
• Calculated formula: C53 H40 Cl6 F3 Ir N6 O5
• SMILES: c1cccc2c3cc(nn3[Ir]34(c5cccc(c5c5[n]3c3cc(ccc3o5)CO)c3ccccc3)(c3cccc(c3c3[n]4c4cc(ccc4o3)CO)c3ccccc3)[n]12)NC(=O)C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Asymmetric Catalysis with an Inert Chiral-at-Metal Iridium Complex
• Authors of publication: Liang-An Chen; Weici Xu; Biao Huang; Jiajia Ma; Lun Wang; Jianwei Xi; Klaus Harms; Lei Gong; Eric Meggers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10598 - 10601
• a: 9.3166 ± 0.0002 Å
• b: 23.0618 ± 0.0006 Å
• c: 23.8529 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5125 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes