Information card for entry 4066309

Structure parameters

• Formula: C28 H37 Cl2 Ir N O4 P
• Calculated formula: C28 H37 Cl2 Ir N O4 P
• SMILES: [Ir]123([P](C)(C)C)([N]#CC)([C@H]4[C@H](CC[CH]1=[CH]2CC4)C(=C3C(=O)OC)C(=O)OC)C#Cc1ccccc1.C(Cl)Cl.[Ir]123([P](C)(C)C)([N]#CC)([C@@H]4[C@@H](CC[CH]1=[CH]2CC4)C(=C3C(=O)OC)C(=O)OC)C#Cc1ccccc1.C(Cl)Cl
• Title of publication: Versatile κ2,η2-CLigands Assembled at Iridium via [2+2] Oxidative Cyclization
• Authors of publication: Torres, Olga; Martín, Marta; Sola, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3201
• a: 11.4457 ± 0.0011 Å
• b: 12.3481 ± 0.0012 Å
• c: 20.3787 ± 0.0019 Å
• α: 90°
• β: 95.733 ± 0.002°
• γ: 90°
• Cell volume: 2865.8 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0969
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.63
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No