Information card for entry 4085783

Structure parameters

• Formula: C24 H31 F9 Ir N4 O2 P
• Calculated formula: C24 H31 F9 Ir N4 O2 P
• SMILES: [IrH]1234(=C5N(C=C6C=CC7=CN(C=1N7N56)CCC)CCC)([CH]1=[CH]2CC[CH]3=[CH]4CC1)OC(=O)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.3868 ± 0.0002 Å
• b: 11.0066 ± 0.0002 Å
• c: 15.4792 ± 0.0003 Å
• α: 100.924 ± 0.001°
• β: 100.498 ± 0.001°
• γ: 113.893 ± 0.001°
• Cell volume: 1374.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No