Information card for entry 4513254

Structure parameters

• Common name: alpha form of 4-methylthiobenzamide & 1,4-diiodotetrafluorobenzene (2:1) cocrystal
• Formula: C22 H18 F4 I2 N2 S2
• Calculated formula: C22 H18 F4 I2 N2 S2
• 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: 7.9155 ± 0.0004 Å
• b: 11.2629 ± 0.0006 Å
• c: 15.2608 ± 0.0009 Å
• α: 69.617 ± 0.001°
• β: 81.552 ± 0.001°
• γ: 76.408 ± 0.001°
• Cell volume: 1236.45 ± 0.12 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No