Information card for entry 4071811

Structure parameters

• Formula: C24 H36 Ir O2 P
• Calculated formula: C24 H36 Ir O2 P
• SMILES: [Ir]12345([P](C=C)(C(C)(C)C)C(C)(C)C)([CH]6=[CH]4C(=O)[CH]1=[CH]2C36)[CH2]=[CH2]5.Oc1ccccc1
• Title of publication: C−C Formation and C−O Cleavage Reactions on Hemilabile Arene−Phosphine Ligands in Route to η5-Cyclohexadienyl Iridium Compounds§
• Authors of publication: Jiménez, M. Victoria; Rangel-Salas, I. Idalia; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4229
• a: 7.9252 ± 0.0006 Å
• b: 29.893 ± 0.002 Å
• c: 9.7153 ± 0.0007 Å
• α: 90°
• β: 102.441 ± 0.001°
• γ: 90°
• Cell volume: 2247.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No