Information card for entry 7103331

Structure parameters

• Formula: C22 H27 I2 Ir N6
• Calculated formula: C22 H27 I2 Ir N6
• SMILES: [Ir]12(I)(I)([N]#CC)=C3N(c4c2c(N2C=1N(C=C2)C(C)C)ccc4)C=CN3C(C)C.N#CC
• Title of publication: An unprecedented, figure-of-eight, dinuclear iridium(I) dicarbene and new iridium(III) 'pincer' complexes.
• Authors of publication: Raynal, Matthieu; Cazin, Catherine S J; Vallée, Christophe; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 3983 - 3985
• a: 9.213 ± 0.0006 Å
• b: 11.348 ± 0.0008 Å
• c: 13.406 ± 0.001 Å
• α: 108.985 ± 0.004°
• β: 90.845 ± 0.004°
• γ: 100.681 ± 0.004°
• Cell volume: 1298.13 ± 0.16 ų
• Cell temperature: 293 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No