Information card for entry 4086956

Structure parameters

• Formula: C31.5 H56 Br Ir N2 O0.5 P2
• Calculated formula: C31.5 H56 Br Ir N2 O0.5 P2
• Title of publication: Formation of Dinuclear Iridium Complexes by NHC-Supported C‒H Bond Activation
• Authors of publication: Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique; San-Torcuato, Ainhoa; Tsai, Jui-Yi; Xia, Chuanjun
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 699
• a: 13.222 ± 0.004 Å
• b: 15.518 ± 0.005 Å
• c: 17.539 ± 0.005 Å
• α: 90°
• β: 99.522 ± 0.005°
• γ: 90°
• Cell volume: 3549.1 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No