Information card for entry 2202270

Structure parameters

• Chemical name: 1,3,5-tris(4-fluorobensenesulfonyl)-1,3,5-triazacyclohexane
• Formula: C21 H18 F3 N3 O6 S3
• Calculated formula: C21 H18 F3 N3 O6 S3
• SMILES: Fc1ccc(cc1)S(=O)(=O)N1CN(CN(C1)S(=O)(=O)c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)F
• Title of publication: 1,3,5-Tris(4-fluorobenzenesulfonyl)-1,3,5-triazacyclohexane
• Authors of publication: Gilardi, Richard; Evans, Robin N.; Duddu, Raja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1187 - o1188
• a: 12.2603 ± 0.0012 Å
• b: 16.4739 ± 0.0013 Å
• c: 11.6085 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2344.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes