Information card for entry 2014046

Structure parameters

• Chemical name: 2-Amino-3-hydroxy-4-phenylthiazolium chloride
• Formula: C9 H9 Cl N2 O S
• Calculated formula: C9 H9 Cl N2 O S
• SMILES: s1c(N)[n+](O)c(c1)c1ccccc1.[Cl-]
• Title of publication: 2-Amino-3-hydroxy-4-phenylthiazolium chloride: π-stacked hydrogen-bonded chains of edge-fused <i>R</i>_<b>4</b>^<b>2</b>(11) rings
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o273 - o275
• a: 9.2663 ± 0.0005 Å
• b: 7.0716 ± 0.0004 Å
• c: 15.461 ± 0.001 Å
• α: 90°
• β: 90.194 ± 0.002°
• γ: 90°
• Cell volume: 1013.12 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No