Information card for entry 4070761

Structure parameters

• Formula: C33 H39 F6 Ir N3 O2 P S
• Calculated formula: C33 H39 F6 Ir N3 O2 P S
• SMILES: c1(ccccc1)[C@@H]1[C@@H](c2ccccc2)[NH2][Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(N1S(=O)(=O)c1ccc(cc1)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-].c1(ccccc1)[C@H]1[C@H](c2ccccc2)[NH2][Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(N1S(=O)(=O)c1ccc(cc1)C)[N]#CC.[P](F)(F)(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: 10.363 ± 0.0004 Å
• b: 11.7165 ± 0.0005 Å
• c: 16.5434 ± 0.0007 Å
• α: 72.085 ± 0.002°
• β: 77.22 ± 0.002°
• γ: 66.401 ± 0.002°
• Cell volume: 1740.32 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No