Information card for entry 8103025

Structure parameters

• Chemical name: 2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchloate
• Formula: C13 H14 Cl N3 O6 S
• Calculated formula: C13 H14 Cl N3 O6 S
• Title of publication: Crystal structure of 2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchlorate, [C13H14N3O2S][ClO4]
• Authors of publication: Valeria M. Zakharova; Joachim Sieler; Bärbel Schulze
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 133
• a: 8.348 ± 0.001 Å
• b: 15.657 ± 0.002 Å
• c: 12.68 ± 0.002 Å
• α: 90°
• β: 104.6 ± 0.01°
• γ: 90°
• Cell volume: 1603.8 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No