Information card for entry 4513260

Structure parameters

• Common name: 2-fluorothiobenzamide & 1,4-diiodotetrafluorobenzene (1:1) cocrystal
• Formula: C13 H6 F5 I2 N S
• Calculated formula: C13 H6 F5 I2 N S
• 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: 6.2828 ± 0.0003 Å
• b: 10.9161 ± 0.0005 Å
• c: 12.9878 ± 0.0006 Å
• α: 110.556 ± 0.001°
• β: 96.205 ± 0.001°
• γ: 102.901 ± 0.001°
• Cell volume: 795.83 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No