Information card for entry 7240399

Structure parameters

• Chemical name: 1,2-diiodo-3-{[4-(trifluoromethyl)phenyl]ethynyl}benzene
• Formula: C15 H7 F3 I2
• Calculated formula: C15 H7 F3 I2
• Title of publication: Palladium-catalyzed highly regioselective mono and double Sonogashira cross-coupling reactions of 5-substituted-1,2,3-triiodobenzene under ambient conditions
• Authors of publication: Al-Zoubi, Raed M.; Al-Omari, Mothana K.; Al-Jammal, Walid K.; Ferguson, Michael J.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 28
• Pages of publication: 16366 - 16376
• a: 12.1687 ± 0.0008 Å
• b: 4.3193 ± 0.0003 Å
• c: 27.7962 ± 0.0017 Å
• α: 90°
• β: 90.1567 ± 0.0009°
• γ: 90°
• Cell volume: 1460.97 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No