Information card for entry 7225129

Structure parameters

• Chemical name: 2,4,6-tris((3-nitrophenyl)thio)-1,3,5-triazine
• Formula: C21 H12 N6 O6 S3
• Calculated formula: C21 H12 N6 O6 S3
• SMILES: S(c1nc(Sc2cccc(N(=O)=O)c2)nc(Sc2cccc(N(=O)=O)c2)n1)c1cc(N(=O)=O)ccc1
• Title of publication: Janus head type lone pair‒π‒lone pair and S⋯F⋯S interactions in retaining hexafluorobenzene
• Authors of publication: Mehrotra, Sonam; Angamuthu, Raja
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4438
• a: 20.799 ± 0.004 Å
• b: 7.8317 ± 0.0015 Å
• c: 15.126 ± 0.003 Å
• α: 90°
• β: 109.382 ± 0.005°
• γ: 90°
• Cell volume: 2324.3 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2272
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No