Information card for entry 4085782

Structure parameters

• Formula: C56 H84 F12 Ir2 N10 O P2
• Calculated formula: C56 H84 F12 Ir2 N10 O P2
• Title of publication: Identifying and Rationalizing the Conditions for the Isomerization of 1,5-Cyclooctadiene in Iridium Complexes by Experimental and Theoretical Mechanistic Studies
• Authors of publication: Raible, Benjamin; Gierz, Verena; Kunz, Doris
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2018
• a: 11.8675 ± 0.0003 Å
• b: 18.4547 ± 0.0005 Å
• c: 14.8368 ± 0.0004 Å
• α: 90°
• β: 108.524 ± 0.002°
• γ: 90°
• Cell volume: 3081.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No