Information card for entry 7240400

Structure parameters

• Chemical name: 5-chloro-1,2-diiodo-3-{[4-(trifluoromethyl)phenyl]ethynyl}benzene
• Formula: C15 H6 Cl F3 I2
• Calculated formula: C15 H6 Cl 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: 8.4281 ± 0.0005 Å
• b: 9.5746 ± 0.0005 Å
• c: 11.4227 ± 0.0006 Å
• α: 72.6614 ± 0.0008°
• β: 71.6046 ± 0.0007°
• γ: 64.6041 ± 0.0007°
• Cell volume: 775.78 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No