Information card for entry 4070764

Structure parameters

• Formula: C32 H36 B F4 Ir N2 O3 S
• Calculated formula: C32 H36 B F4 Ir N2 O3 S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(C#[O])N([C@H]([C@H](c2ccccc2)[NH2]1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)C)C)C)C.[B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(C#[O])N([C@@H]([C@@H](c2ccccc2)[NH2]1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)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: 13.4004 ± 0.0003 Å
• b: 16.9251 ± 0.0003 Å
• c: 28.495 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6462.8 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 8
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No