Information card for entry 4513250

Structure parameters

• Common name: thiobenzamide & 1,4-diiodotetrafluorobenzene (1:1) cocrystal
• Formula: C13 H7 F4 I2 N S
• Calculated formula: C13 H7 F4 I2 N S
• SMILES: c1(ccccc1)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: 5.774 ± 0.004 Å
• b: 10.168 ± 0.008 Å
• c: 13.264 ± 0.01 Å
• α: 88.77 ± 0.02°
• β: 84.79 ± 0.02°
• γ: 82.25 ± 0.02°
• Cell volume: 768.4 ± 1 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No