Information card for entry 4070760

Structure parameters

• Formula: C31 H35 Ir N2 O2 S
• Calculated formula: C31 H35 Ir N2 O2 S
• SMILES: [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@H]([C@@H](N1)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@@H]([C@H](N1)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope and Selectivity
• Authors of publication: Heiden, Zachariah M.; Gorecki, Bradford J.; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1542
• a: 15.6216 ± 0.0012 Å
• b: 17.8559 ± 0.0016 Å
• c: 20.3673 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5681.2 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No