Information card for entry 2241200

Structure parameters

• Chemical name: Dibromido(1,2-diphenylpenta-1,3-dien-1-yl-5-ylidene)(triphenylphosphane)iridium(III)
• Formula: C35 H28 Br2 Ir P
• Calculated formula: C35 H28 Br2 Ir P
• SMILES: [Ir]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=C(C=CC=1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structures of two unusual, high oxidation state, 16-electron iridabenzenes
• Authors of publication: Chase, Daniel T.; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1315 - 1318
• a: 10.62 ± 0.0008 Å
• b: 11.6901 ± 0.0008 Å
• c: 23.8782 ± 0.0017 Å
• α: 90°
• β: 95.094 ± 0.002°
• γ: 90°
• Cell volume: 2952.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes