Information card for entry 4063960

Structure parameters

• Formula: C37.5 H32 Cl2 Ir N
• Calculated formula: C37.5 H31 Cl2 Ir N
• Title of publication: Alkyne Insertion Induced Regiospecific C−H Activation with [Cp*MCl2]2(M = Ir, Rh)
• Authors of publication: Han, Ying-Feng; Li, Hao; Hu, Ping; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 905
• a: 9.973 ± 0.006 Å
• b: 10.275 ± 0.006 Å
• c: 29.524 ± 0.017 Å
• α: 90°
• β: 93.323 ± 0.007°
• γ: 90°
• Cell volume: 3020 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No