Information card for entry 2219387

Structure parameters

• Chemical name: <i>S</i>-Benzylisothiouronium nitrate
• Formula: C8 H11 N3 O3 S
• Calculated formula: C8 H11 N3 O3 S
• SMILES: c1ccccc1CSC(=[NH2+])N.N(=O)(=O)[O-]
• Title of publication: <i>S</i>-Benzylisothiouronium nitrate
• Authors of publication: Hemalatha, P.; Veeravazhuthi, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1805
• a: 5.8569 ± 0.0004 Å
• b: 7.5931 ± 0.0005 Å
• c: 23.9488 ± 0.0016 Å
• α: 90°
• β: 93.304 ± 0.001°
• γ: 90°
• Cell volume: 1063.28 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes