Information card for entry 7227287

Structure parameters

• Formula: C8 H8 I2
• Calculated formula: C8 H8 I2
• SMILES: c1(c(cc(cc1I)C)I)C
• Title of publication: Halogen⋯halogen interactions in diiodo-xylenes
• Authors of publication: Albright, Emily; Cann, Jonathan; Decken, Andreas; Eisler, Sara
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1024
• a: 8.107 ± 0.003 Å
• b: 16.238 ± 0.005 Å
• c: 14.621 ± 0.005 Å
• α: 90°
• β: 93.57 ± 0.004°
• γ: 90°
• Cell volume: 1921 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No