Information card for entry 7240401

Structure parameters

• Chemical name: 5-fluoro-1,2-diiodo-3-[(4-methoxyphenyl)ethynyl]benzene
• Formula: C15 H9 F I2 O
• Calculated formula: C15 H9 F I2 O
• SMILES: Ic1c(I)c(cc(F)c1)C#Cc1ccc(OC)cc1
• 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: 4.1529 ± 0.00008 Å
• b: 11.4859 ± 0.0002 Å
• c: 30.5943 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1459.34 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.015
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No