Information card for entry 7005264

Structure parameters

• Formula: C24 H31 Cl F6 Ir N2 Sb
• Calculated formula: C24 H31 Cl F6 Ir N2 Sb
• SMILES: [Ir]12345(Cl)([n]6ccccc6C[NH]1[C@H](C)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Pentamethylcyclopentadienyl-iridium(iii) complexes with pyridylamino ligands: synthesis and applications as asymmetric catalysts for Diels?Alder reactions
• Authors of publication: Daniel Carmona; M. Pilar Lamata; Fernando Viguri; Ricardo Rodríguez; Fernando J. Lahoz; Isabel T. Dobrinovitch; Luis A. Oro
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 19
• Pages of publication: 1911
• a: 8.6422 ± 0.0005 Å
• b: 17.6321 ± 0.0011 Å
• c: 17.8479 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2719.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No