Information card for entry 4061221

Structure parameters

• Formula: C17 H19 F3 Ir O5 S
• Calculated formula: C17 H19 F3 Ir O5 S
• SMILES: [Ir]123456789([C]%10([CH]5=[CH]4[C]3(=O)[CH]2=[CH]1%10)=O)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: eta5-Semiquinone Complexes and the Related p- eta4-Benzoquinone of Pentamethylcyclopentadienyl-Rhodium and -Iridium: Synthesis, Structures, Hydrogen Bonding and Electrochemical Behavior
• Authors of publication: Jamal Moussa; Carine Guyard-Duhayon; Patrick Herson; Marie Noelle Rager; Hani Amouri; Anny Jutand
• Journal of publication: Organometallics
• Year of publication: 2004
• a: 8.5212 ± 0.0004 Å
• b: 13.4936 ± 0.0014 Å
• c: 33.614 ± 0.003 Å
• α: 90°
• β: 93.464 ± 0.006°
• γ: 90°
• Cell volume: 3857.9 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No