Information card for entry 4021626

Structure parameters

• Formula: C8 H10 I2
• Calculated formula: C8 H10 I2
• SMILES: C(=C\1CCCC/C1=C/I)\I
• Title of publication: Preparation of Partially Substituted 1-Halo- and 1,4-Dihalo-1,3-dienes via Reagent-Controlled Desilylation of Halogenated 1,3-Dienes
• Authors of publication: Zhenfeng Xi; Zhiyi Song; Guangzhen Liu; Xiaozhong Liu; Tamotsu Takahashi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3154 - 3158
• a: 13.122 ± 0.003 Å
• b: 8.981 ± 0.0018 Å
• c: 10.755 ± 0.002 Å
• α: 90°
• β: 123.76 ± 0.03°
• γ: 90°
• Cell volume: 1053.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No