Information card for entry 1519265

Structure parameters

• Formula: C13 H17 N5 O2 S2
• Calculated formula: C13 H17 N5 O2 S2
• SMILES: s1c(ncc1)N=S([O-])(=O)c1ccc(N)cc1.[NH+]1=C(C)NCC1
• Title of publication: 2-(4-Amino-benzenesulfonylamino)-3H-thiazol-1-ylium 2-Methyl-imidazolidine solvate
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 194
• a: 12.179 ± 0.002 Å
• b: 9.6098 ± 0.0019 Å
• c: 13.353 ± 0.003 Å
• α: 90°
• β: 101.92 ± 0.03°
• γ: 90°
• Cell volume: 1529.1 ± 0.5 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: 0.0436
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No