Information card for entry 4070763

Structure parameters

• Formula: C49 H51 B F4 Ir N2 O2 P S
• Calculated formula: C49 H51 B F4 Ir N2 O2 P S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(N([C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(N([C@@H](c2ccccc2)[C@H](c2ccccc2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[B](F)(F)(F)[F-]
• 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: 36.864 ± 0.003 Å
• b: 14.3073 ± 0.0013 Å
• c: 19.1093 ± 0.0016 Å
• α: 90°
• β: 94.217 ± 0.005°
• γ: 90°
• Cell volume: 10051.4 ± 1.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1997
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.3314
• Weighted residual factors for all reflections included in the refinement: 0.3654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No