Information card for entry 7225127

Structure parameters

• Chemical name: 2,4,6-tris(p-tolylthio)-1,3,5-triazine
• Formula: C24 H21 N3 S3
• Calculated formula: C24 H21 N3 S3
• SMILES: S(c1nc(Sc2ccc(cc2)C)nc(Sc2ccc(cc2)C)n1)c1ccc(cc1)C
• 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: 7.5595 ± 0.0016 Å
• b: 9.694 ± 0.002 Å
• c: 29.683 ± 0.006 Å
• α: 90°
• β: 96.753 ± 0.004°
• γ: 90°
• Cell volume: 2160.1 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No