Information card for entry 4518150

Structure parameters

• Formula: C47.5 H55 Cl3 F12 Ir N O3 P2 S Sb2
• Calculated formula: C47.5 H53 Cl3 F12 Ir N O3 P2 S Sb2
• SMILES: [Ir]12345([S](C)c6ccc(cc6)/C=C/N(=O)=O)([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.O
• Title of publication: Catalytic Enantioselective Alkylation of Indoles with trans-4-Methylthio-β-Nitrostyrene
• Authors of publication: Méndez, Isabel; Ferrer, Carlos; Rodríguez, Ricardo; Lahoz, Fernando J.; García-Orduña, Pilar; Carmona, Daniel
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 43
• Pages of publication: 27978 - 27989
• a: 10.976 ± 0.0018 Å
• b: 46 ± 0.008 Å
• c: 10.984 ± 0.0018 Å
• α: 90°
• β: 93.038 ± 0.003°
• γ: 90°
• Cell volume: 5538 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No