Information card for entry 4071810

Structure parameters

• Formula: C21 H36 Ir O2 P
• Calculated formula: C21 H36 Ir O2 P
• SMILES: [Ir]123456([P](CCO[C]71C5[CH]4=[CH]3C([CH]2=7)CC(=O)C)(C(C)(C)C)C(C)(C)C)[CH2]=[CH2]6
• 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: 13.16 ± 0.0008 Å
• b: 8.4206 ± 0.0005 Å
• c: 19.586 ± 0.0012 Å
• α: 90°
• β: 105.452 ± 0.001°
• γ: 90°
• Cell volume: 2092 ± 0.2 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: 0.035
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No