Information card for entry 7103330

Structure parameters

• Formula: C24 H31 I2 Ir N6
• Calculated formula: C24 H31 I2 Ir N6
• SMILES: [Ir]12(I)(I)(=C3N(c4c2c(ccc4)N2C=1N(C=C2)CCCC)C=CN3CCCC)[N]#CC.C(#N)C
• 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: 11.0172 ± 0.0005 Å
• b: 15.0514 ± 0.0007 Å
• c: 16.7082 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2770.63 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No