Information card for entry 2006112

Structure parameters

• Chemical name: 4-aminotoluene-3-sulfonic acid hemihydrate
• Formula: C7 H10 N O3.5 S
• Calculated formula: C7 H10 N O3.5 S
• Title of publication: Anhydrous and Hydrated 4-Aminotoluene-3-sulfonic Acid
• Authors of publication: Leonard, Melvin A.; Squattrito, Philip J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 648 - 651
• a: 15.908 ± 0.002 Å
• b: 7.337 ± 0.005 Å
• c: 16.798 ± 0.002 Å
• α: 90°
• β: 117.145 ± 0.006°
• γ: 90°
• Cell volume: 1744.7 ± 1.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.95
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No