Information card for entry 4119603

Structure parameters

• Formula: C11 H14 N2 O6 S
• Calculated formula: C11 H14 N2 O6 S
• SMILES: s1c([nH+]c2ccc(cc12)OC)N.C(=O)(CC(=O)[O-])O.O
• Title of publication: Probing Hydrogen Bond Energies by Mass Spectrometry
• Authors of publication: Hai-Feng Su; Lan Xue; Yun-Hua Li; Shui-Chao Lin; Yi-Mei Wen; Rong-Bin Huang; Su-Yuan Xie; Lan-Sun Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6122 - 6129
• a: 4.749 ± 0.003 Å
• b: 14.967 ± 0.009 Å
• c: 19.134 ± 0.011 Å
• α: 90°
• β: 90.573 ± 0.01°
• γ: 90°
• Cell volume: 1359.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No