Information card for entry 4513263

Structure parameters

• Common name: pyridine-2-carbothioamide & 1,4 diiodotetrafluorobenzene (2:1) cocrystal
• Formula: C18 H12 F4 I2 N4 S2
• Calculated formula: C18 H12 F4 I2 N4 S2
• SMILES: c1(ncccc1)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccccn1)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: 13.7819 ± 0.0016 Å
• b: 7.0458 ± 0.0008 Å
• c: 11.6222 ± 0.0012 Å
• α: 90°
• β: 97.938 ± 0.004°
• γ: 90°
• Cell volume: 1117.8 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No