Information card for entry 4325392

Structure parameters

• Formula: C31 H36 Cl2 Ir O4 S n3
• Calculated formula: C31 H36 Cl2 Ir N3 O4 S
• SMILES: [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@@H]([C@H]([NH2]1)c1ccccc1)c1ccccc1)(N(=O)=O)[c]1([c]5([c]4([c]3([cH]21)C)C)C)C.ClCCl.[Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@H]([C@@H]([NH2]1)c1ccccc1)c1ccccc1)(N(=O)=O)[c]1([c]5([c]4([c]3([cH]21)C)C)C)C.ClCCl
• Title of publication: Coordination Chemistry of the Soft Chiral Lewis Acid [Cp*Ir(TsDPEN)]+
• Authors of publication: Christopher S. Letko; Zachariah M. Heiden; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5558 - 5566
• a: 15.1752 ± 0.0003 Å
• b: 12.5127 ± 0.0002 Å
• c: 17.3602 ± 0.0003 Å
• α: 90°
• β: 106.197 ± 0.001°
• γ: 90°
• Cell volume: 3165.56 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No