Information card for entry 2003612

Structure parameters

• Formula: C13 H16 N2 O5 S
• Calculated formula: C13 H16 N2 O5 S
• Title of publication: <i>S</i>-Benzylisothiouronium Hydrogen 2-Oxopentanedioate, C~8~H~11~N~2~S^+^.C~5~H~5~O~5~^{-^}
• Authors of publication: Ng, S. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1143 - 1144
• a: 16.38 ± 0.003 Å
• b: 5.5227 ± 0.0005 Å
• c: 17.355 ± 0.003 Å
• α: 90°
• β: 108.78 ± 0.08°
• γ: 90°
• Cell volume: 1486.4 ± 0.8 ų
• Cell temperature: 300 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 significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for significantly intense reflections: 0.465
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No