Information card for entry 2011747

Structure parameters

• Chemical name: 2-aminopyridinium di(benzenesulfonyl)amidate
• Formula: C17 H17 N3 O4 S2
• Calculated formula: C17 H17 N3 O4 S2
• SMILES: [N-](S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.[nH+]1c(N)cccc1
• Title of publication: Polysulfonylamines. CXXXII. A robust~eight-membered ring motif in the hydrogen-bonded structure of 2-aminopyridinium di(benzenesulfonyl)amidate
• Authors of publication: Wijaya, Karna; Moers, Oliver; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 167 - 169
• a: 10.643 ± 0.003 Å
• b: 15.624 ± 0.003 Å
• c: 11.349 ± 0.003 Å
• α: 90°
• β: 110.5 ± 0.012°
• γ: 90°
• Cell volume: 1767.7 ± 0.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes