Information card for entry 7211403

Structure parameters

• Common name: 4-phenyl-1,2,3,5-dithiadiazolyl- 4-(4'-perfluoropyridyl)-1,2,3,5-dithiadiazolyl co-crystal
• Formula: C13 H5 F4 N5 S4
• Calculated formula: C13 H5 F4 N5 S4
• SMILES: C1(=NSS[N]1)c1c(F)c(F)nc(F)c1F.C1(=NSS[N]1)c1ccccc1
• Title of publication: Co-crystal formation with 1,2,3,5-dithiadiazolyl radicals
• Authors of publication: Robinson, Sean W.; Haynes, Delia A.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10205
• a: 10.8996 ± 0.0004 Å
• b: 19.1551 ± 0.0006 Å
• c: 29.1067 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6077 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No