Information card for entry 7227286

Structure parameters

• Formula: C8 H8 I2
• Calculated formula: C8 H8 I2
• SMILES: c1(c(c(c(cc1)C)I)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: 7.2216 ± 0.0007 Å
• b: 22.988 ± 0.002 Å
• c: 17.6581 ± 0.0019 Å
• α: 90°
• β: 101.235 ± 0.001°
• γ: 90°
• Cell volume: 2875.2 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No