Information card for entry 4129902

Structure parameters

• Formula: C37 H48 B Cl Ir P2
• Calculated formula: C37 H48 B Cl Ir P2
• SMILES: [Ir]12(c3ccccc3)(Cl)[P](c3c(cccc3)B2c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C.Cc1ccccc1
• 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: 11.275 ± 0.005 Å
• b: 10.061 ± 0.004 Å
• c: 31.113 ± 0.013 Å
• α: 90°
• β: 99.95 ± 0.005°
• γ: 90°
• Cell volume: 3476 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No