Information card for entry 2006306

Structure parameters

• Chemical name: 3,4-Diido-2,5-dimethylhexa-2,4-diene
• Formula: C8 H12 I2
• Calculated formula: C8 H12 I2
• SMILES: IC(=C(C)C)C(=C(C)C)I
• Title of publication: 3,4-Diiodo-2,5-dimethylhexa-2,4-diene
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Höpfner, Thomas; Hopf, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 918 - 920
• a: 12.614 ± 0.004 Å
• b: 6.607 ± 0.002 Å
• c: 12.921 ± 0.004 Å
• α: 90°
• β: 94.59 ± 0.03°
• γ: 90°
• Cell volume: 1073.4 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for all reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No