Information card for entry 2011665

Structure parameters

• Chemical name: N-(2-Nitrophenylthio)saccharin
• Formula: C13 H8 N2 O5 S2
• Calculated formula: C13 H8 N2 O5 S2
• SMILES: S(c1c(N(=O)=O)cccc1)N1S(=O)(=O)c2c(cccc2)C1=O
• Title of publication: Hydrogen-bonded dimers in <i>N</i>-(2-nitrophenylthio)saccharin
• Authors of publication: Glidewell, Christopher; Low, John N.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1462 - 1464
• a: 23.6968 ± 0.0015 Å
• b: 7.651 ± 0.0005 Å
• c: 15.1664 ± 0.001 Å
• α: 90°
• β: 92.36 ± 0.001°
• γ: 90°
• Cell volume: 2747.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes