Information card for entry 2012408

Structure parameters

• Chemical name: Sodium p-nitrobenzoxasulfamate monohydrate
• Formula: C6 H5 N2 Na O6 S
• Calculated formula: C6 H5 N2 Na O6 S
• SMILES: S1([O-])(=O)Oc2c(N=1)ccc(N(=O)=O)c2.[Na+].O
• Title of publication: Sodium <i>p</i>-nitrobenzoxasulfamate monohydrate
• Authors of publication: Yazicilar, Turan K.; Andac, Omer; Bekdemir, Yunus; Kutuk, Halil; Yilmaz, Veysel T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m21 - m22
• a: 13.061 ± 0.0007 Å
• b: 6.8155 ± 0.0004 Å
• c: 20.7293 ± 0.0011 Å
• α: 90°
• β: 99.677 ± 0.001°
• γ: 90°
• Cell volume: 1819.01 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes