Information card for entry 7226402

Structure parameters

• Common 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: An analysis of the experimental and theoretical charge density distributions of the piroxicam‒saccharin co-crystal and its constituents
• Authors of publication: Du, Jonathan J.; Váradi, Linda; Williams, Peter A.; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 85
• Pages of publication: 81578
• a: 9.444 Å
• b: 6.921 Å
• c: 11.684 Å
• α: 90°
• β: 103.05°
• γ: 90°
• Cell volume: 743.965 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No