Information card for entry 4513253

Structure parameters

• Common name: 3-methylthiobenzamide & 1,4-diiodotetrafluorobenzene (2:1) cocrystal
• Formula: C22 H18 F4 I2 N2 S2
• Calculated formula: C22 H18 F4 I2 N2 S2
• SMILES: c1(cccc(c1)C)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(cc(ccc1)C)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: 10.4324 ± 0.0007 Å
• b: 5.448 ± 0.0003 Å
• c: 21.0125 ± 0.0014 Å
• α: 90°
• β: 102.34 ± 0.002°
• γ: 90°
• Cell volume: 1166.67 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No