Information card for entry 4070762

Structure parameters

• Formula: C24 H34 B F4 Ir N2 O3 S
• Calculated formula: C24 H34 B F4 Ir N2 O3 S
• SMILES: [B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(C#[O])N([C@H]2[C@@H](CCCC2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)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: 9.7323 ± 0.0005 Å
• b: 10.0866 ± 0.0005 Å
• c: 14.1647 ± 0.0007 Å
• α: 91.517 ± 0.003°
• β: 99.724 ± 0.003°
• γ: 97.879 ± 0.003°
• Cell volume: 1355.82 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No