Information card for entry 7240398

Structure parameters

• Chemical name: 5-chloro-2-iodo-1,3-bis{[4-trifluoromethyl)phenyl]ethynyl}benzene
• Formula: C24 H10 Cl F6 I
• Calculated formula: C24 H10 Cl F6 I
• SMILES: Ic1c(cc(Cl)cc1C#Cc1ccc(cc1)C(F)(F)F)C#Cc1ccc(cc1)C(F)(F)F
• 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: 9.8013 ± 0.0012 Å
• b: 10.0715 ± 0.0012 Å
• c: 11.7314 ± 0.0014 Å
• α: 91.3034 ± 0.0015°
• β: 91.6389 ± 0.0014°
• γ: 111.561 ± 0.0014°
• Cell volume: 1075.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No