Information card for entry 4513258

Structure parameters

• Common name: 4-methoxythiobenzamide & 1,4-diiodotetrafluorobenzene (4:3) cocrystal
• Formula: C50 H36 F12 I6 N4 O4 S4
• Calculated formula: C50 H36 F12 I6 N4 O4 S4
• SMILES: c1(ccc(cc1)OC)C(=S)N.c1(ccc(cc1)OC)C(=S)N.c1(c(c(c(c(c1F)F)I)F)F)I.c1(I)c(c(c(c(c1F)F)I)F)F.c1(ccc(cc1)OC)C(=S)N.c1(ccc(cc1)OC)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: 5.846 ± 0.001 Å
• b: 13.27 ± 0.002 Å
• c: 20.334 ± 0.004 Å
• α: 71.991 ± 0.004°
• β: 83.885 ± 0.004°
• γ: 79.176 ± 0.004°
• Cell volume: 1471.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No