Information card for entry 1519264

Structure parameters

• Formula: C14 H14 N4 O2 S2
• Calculated formula: C14 H14 N4 O2 S2
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N=C1SC=CN1.n1ccccc1
• Title of publication: 2-(4-Amino-benzenesulfonylamino)-3H-thiazol-1-ylium and pyridine 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: 184
• a: 8.6514 ± 0.0012 Å
• b: 8.6514 ± 0.0012 Å
• c: 20.538 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No