Information card for entry 4086954

Structure parameters

• Formula: C53.5 H104 Ir2 N4 P4
• Calculated formula: C53.5 H104 Ir2 N4 P4
• 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: 12.671 ± 0.002 Å
• b: 13.823 ± 0.002 Å
• c: 19.54 ± 0.005 Å
• α: 107.101 ± 0.003°
• β: 94.717 ± 0.003°
• γ: 113.622 ± 0.002°
• Cell volume: 2917.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No