Information card for entry 4513256

Structure parameters

• Common name: 2-methoxythiobenzamide & 1,4-diiodotetrafluorobenzene (2:1) cocrystal
• Formula: C22 H18 F4 I2 N2 O2 S2
• Calculated formula: C22 H18 F4 I2 N2 O2 S2
• SMILES: c1(c(cccc1)OC)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(c(cccc1)OC)C(=S)N
• Title of publication: Investigating C═S···I Halogen Bonding for Cocrystallization with Primary Thioamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Sinha, Abhijeet S.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3442
• a: 10.746 ± 0.003 Å
• b: 6.183 ± 0.0016 Å
• c: 18.78 ± 0.005 Å
• α: 90°
• β: 98.107 ± 0.007°
• γ: 90°
• Cell volume: 1235.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No