Information card for entry 4513261

Structure parameters

• Common name: 2-chlorothiobenzamide & 1,4 diiodotetrafluorobenzene (4:3) cocrystal
• Formula: C46 H24 Cl4 F12 I6 N4 S4
• Calculated formula: C46 H24 Cl4 F12 I6 N4 S4
• SMILES: c1(c(cccc1)Cl)C(=S)N.c1(c(cccc1)Cl)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(c(F)c(c(c(c1F)F)I)F)I.c1(c(cccc1)Cl)C(=S)N.c1(c(cccc1)Cl)C(=S)N.c1(c(c(c(c(c1F)F)I)F)F)I
• 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: 4.2868 ± 0.0004 Å
• b: 13.6897 ± 0.0013 Å
• c: 25.474 ± 0.003 Å
• α: 105.469 ± 0.002°
• β: 91.027 ± 0.002°
• γ: 96.835 ± 0.002°
• Cell volume: 1428.6 ± 0.3 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No