Information card for entry 7000942

Structure parameters

• Formula: C60 H59 Cl3 F3 Ir N4 O3 S
• Calculated formula: C47 H50 F3 Ir N4 O3 S
• SMILES: [Ir]1234(=C5N(C[C@H]6C7c8c(cccc8)C(c8ccccc78)[C@@H]6CN6c7ccccc7N(C=16)C(C)C)c1ccccc1N5C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.S(=O)(=O)([O-])C(F)(F)F.[Ir]1234(=C5N(C[C@@H]6C7c8c(cccc8)C(c8ccccc78)[C@H]6CN6c7ccccc7N(C=16)C(C)C)c1ccccc1N5C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: New iridium and rhodium chiral di-N-heterocyclic carbene (NHC) complexes and their application in enantioselective catalysis
• Authors of publication: Jeletic, Matthew S.; Jan, Muhammad T.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2764 - 2776
• a: 13.228 ± 0.0013 Å
• b: 20.306 ± 0.002 Å
• c: 18.9627 ± 0.0019 Å
• α: 90°
• β: 97.224 ± 0.002°
• γ: 90°
• Cell volume: 5053.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No