Information card for entry 4325393

Structure parameters

• Formula: C36 H40 Ir O3 S n3
• Calculated formula: C36 H40 Ir N3 O3 S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([NH2][C@H](c2ccccc2)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)n1c(=O)cccc1)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([NH2][C@@H](c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)n1c(=O)cccc1)C)C)C)C
• 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: 12.3407 ± 0.0002 Å
• b: 18.3052 ± 0.0003 Å
• c: 15.0539 ± 0.0003 Å
• α: 90°
• β: 107.91 ± 0.001°
• γ: 90°
• Cell volume: 3235.87 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No