Information card for entry 4061437

Structure parameters

• Formula: C56 H49 Cl4 F6 Ir N O3 P2 Sb
• Calculated formula: C54 H45 F6 Ir N O3 P2 Sb
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C=C2c2ccccc2)C)[N](=O)c2c(C(=O)C1)cccc2.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: "Intramolecular Oxygen Transfer from a Nitro Group to a C-C Triple Bond Mediated by Iridium Hydrides"
• Authors of publication: Li, X; Incarvito, C. D.; Crabtree, R. H.
• Journal of publication: Organometallics
• Year of publication: 2005
• a: 13.542 ± 0.003 Å
• b: 13.872 ± 0.003 Å
• c: 14.801 ± 0.003 Å
• α: 102.95 ± 0.03°
• β: 90.03 ± 0.03°
• γ: 94.13 ± 0.03°
• Cell volume: 2702.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No