Information card for entry 4129906

Structure parameters

• Formula: C24 H36 B Cl2 Ir P2
• Calculated formula: C24 H36 B Cl2 Ir P2
• SMILES: [Ir]12(Cl)(Cl)[P](c3c(cccc3)B2c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Facile Insertion of Rh and Ir into a Boron-Phenyl Bond, Leading to Boryl/Bis(phosphine) PBP Pincer Complexes.
• Authors of publication: Shih, Wei-Chun; Gu, Weixing; MacInnis, Morgan C.; Timpa, Samuel D.; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2086 - 2089
• a: 9.3083 ± 0.0019 Å
• b: 16.768 ± 0.003 Å
• c: 17.565 ± 0.004 Å
• α: 98.45 ± 0.002°
• β: 100.388 ± 0.002°
• γ: 104.851 ± 0.002°
• Cell volume: 2552.2 ± 0.9 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No