Information card for entry 2013412

Structure parameters

• Common name: diiododurene
• Chemical name: 1,4-Diiodo-2,3,5,6-tetramethylbenzene
• Formula: C10 H12 I2
• Calculated formula: C10 H12 I2
• SMILES: Cc1c(I)c(C)c(c(c1C)I)C
• Title of publication: Diiododurene: four centrosymmetric molecules in general positions
• Authors of publication: Britton, Doyle; Gleason, William B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o439 - o442
• a: 8.152 ± 0.002 Å
• b: 15.622 ± 0.004 Å
• c: 18.08 ± 0.005 Å
• α: 86.6 ± 0.01°
• β: 86.93 ± 0.01°
• γ: 75.57 ± 0.01°
• Cell volume: 2224.1 ± 1 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 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 all reflections: 0.047
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes