Information card for entry 2213233

Structure parameters

• Chemical name: 2-Hydroxypropanaminium benzenethiolate
• Formula: C9 H15 N O S
• Calculated formula: C9 H15 N O S
• SMILES: [S-]c1ccccc1.OC(C[NH3+])C
• Title of publication: 2-Hydroxypropanammonium benzenethiolate
• Authors of publication: Katarzyna Baranowska
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2653 - o2655
• a: 13.226 ± 0.003 Å
• b: 9.182 ± 0.002 Å
• c: 18.256 ± 0.004 Å
• α: 90°
• β: 106.68 ± 0.03°
• γ: 90°
• Cell volume: 2123.7 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes