Information card for entry 4021627

Structure parameters

• Formula: C16 H12 I2
• Calculated formula: C16 H12 I2
• SMILES: I/C=C(\C(=C\I)\c1ccccc1)c1ccccc1
• 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: 7.6944 ± 0.0015 Å
• b: 15.719 ± 0.003 Å
• c: 25.11 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No