Information card for entry 2206019

Structure parameters

• Common name: saccharin
• Chemical name: Saccharin
• Formula: C7 H5 N O3 S
• Calculated formula: C7 H5 N O3 S
• SMILES: S1(=O)(=O)NC(=O)c2c1cccc2
• Title of publication: Saccharin, redetermined at 120K: a three-dimensional hydrogen-bonded framework
• Authors of publication: Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1944 - o1946
• a: 9.4722 ± 0.0004 Å
• b: 6.9227 ± 0.0002 Å
• c: 11.7322 ± 0.0003 Å
• α: 90°
• β: 103.203 ± 0.003°
• γ: 90°
• Cell volume: 748.98 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes