Information card for entry 2233437

Structure parameters

• Chemical name: [2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3- ylidene]chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)
• Formula: C25 H37 Cl Ir N3
• Calculated formula: C25 H37 Cl Ir N3
• Title of publication: [2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3-ylidene]chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)
• Authors of publication: Nichol, Gary S.; Walton, David P.; Anna, Laura J.; Rajaseelan, Edward
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m158 - m159
• a: 10.2485 ± 0.0003 Å
• b: 11.2843 ± 0.0003 Å
• c: 11.9237 ± 0.0004 Å
• α: 65.213 ± 0.002°
• β: 75.17 ± 0.002°
• γ: 76.052 ± 0.002°
• Cell volume: 1196.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes