Information card for entry 4101382

Structure parameters

• Formula: C31 H35 Ir N2 O2 S
• Calculated formula: C31 H35 Ir N2 O2 S
• SMILES: [Ir]123456(N(S(=O)(=O)c7ccc(cc7)C)[C@H](c7ccccc7)[C@H]([NH2]1)c1c6cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Ir]123456(N(S(=O)(=O)c7ccc(cc7)C)[C@@H](c7ccccc7)[C@@H]([NH2]1)c1c6cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Proton-induced lewis acidity of unsaturated iridium amides.
• Authors of publication: Heiden, Zachariah M; Rauchfuss, Thomas B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 40
• Pages of publication: 13048 - 13049
• a: 12.1618 ± 0.0018 Å
• b: 12.818 ± 0.002 Å
• c: 18.106 ± 0.003 Å
• α: 90°
• β: 102.234 ± 0.002°
• γ: 90°
• Cell volume: 2758.3 ± 0.7 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: 0.0731
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No