Information card for entry 4086957

Structure parameters

• Formula: C32 H55 Ir N2 P2
• Calculated formula: C32 H55 Ir N2 P2
• SMILES: [IrH2]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)=C2N(C)c3c(N2c2c1cccc2)cccc3
• 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: 9.2313 ± 0.0011 Å
• b: 10.1833 ± 0.0012 Å
• c: 18.029 ± 0.002 Å
• α: 99.495 ± 0.002°
• β: 93.844 ± 0.002°
• γ: 100.595 ± 0.002°
• Cell volume: 1634.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No