Information card for entry 2012171

Structure parameters

• Common name: TIM
• Chemical name: 1,3,5-triiodo-2,4,6-trimethylbenzene
• Formula: C9 H9 I3
• Calculated formula: C9 H9 I3
• SMILES: Ic1c(c(I)c(c(I)c1C)C)C
• Title of publication: 1,3,5-Triiodo-2,4,6-trimethylbenzene at 293K
• Authors of publication: Boudjada, Ali; Hernandez, Olivier; Meinnel, Jean; Mani, Mohammed; Paulus, Werner
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1106 - 1108
• a: 8.0486 ± 0.0001 Å
• b: 9.6105 ± 0.0001 Å
• c: 9.6204 ± 0.0001 Å
• α: 60.1766 ± 0.0006°
• β: 66.7586 ± 0.0007°
• γ: 85.3542 ± 0.0007°
• Cell volume: 586.973 ± 0.013 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No