Information card for entry 2016207

Structure parameters

• Common name: TACN-3Ts
• Chemical name: 1,4,7-tris(p-tolylsulfonyl)-1,4,7-triazacyclononane
• Formula: C27 H33 N3 O6 S3
• Calculated formula: C27 H33 N3 O6 S3
• Title of publication: A new conformer of 1,4,7-tris(<i>p</i>-tolylsulfonyl)-1,4,7-triazacyclononane
• Authors of publication: André, Vânia; Barroso, Sónia; Martins, Ana M.; Duarte, M. Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o594 - o596
• a: 5.877 ± 0.004 Å
• b: 14.939 ± 0.003 Å
• c: 32.128 ± 0.005 Å
• α: 90°
• β: 95.04 ± 0.02°
• γ: 90°
• Cell volume: 2810 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1188
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes