Information card for entry 4060933

Structure parameters

• Formula: C20 H30 F6 Ir N4 P
• Calculated formula: C20 H30 F6 Ir N4 P
• SMILES: [Ir]1234(=C5N(C)C=CN5CCCCN5C=CN(C=15)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
• Authors of publication: Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1120 - 1134
• a: 12.0534 ± 0.0009 Å
• b: 14.2223 ± 0.001 Å
• c: 13.8876 ± 0.001 Å
• α: 90°
• β: 90.104 ± 0.002°
• γ: 90°
• Cell volume: 2380.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Duplicate of: 4074920
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No