Information card for entry 2202660

Structure parameters

• Chemical name: 1,4,7-tris(p-toluenesulphonyl)-1,4,7-triazacyclononane
• Formula: C27 H33 N3 O6 S3
• Calculated formula: C27 H33 N3 O6 S3
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(cc2)C)CCN(S(=O)(=O)c2ccc(cc2)C)CC1)c1ccc(cc1)C
• Title of publication: 1,4,7-Tris(<i>p</i>-toluenesulfonyl)-1,4,7-triazacyclononane
• Authors of publication: Gott, Andrew L.; McGowan, Patrick C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1702 - o1703
• a: 10.3019 ± 0.0002 Å
• b: 12.3216 ± 0.0002 Å
• c: 12.6131 ± 0.0002 Å
• α: 101.553 ± 0.0008°
• β: 113.556 ± 0.0008°
• γ: 96.3429 ± 0.0006°
• Cell volume: 1405.18 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes