Information card for entry 2011304

Structure parameters

• Chemical name: 3-Methylthio-4-propargylthioquinolinium chloride monohydrate
• Formula: C13 H14 Cl N O S2
• Calculated formula: C13 H14 Cl N O S2
• SMILES: [Cl-].O.S(c1c[nH+]c2c(c1SCC#C)cccc2)C
• Title of publication: Hydrogen bonding in two salts of 3-methylthio-4-(propargylthio)quinoline
• Authors of publication: Boryczka, Stanisław; Steiner, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1139 - 1141
• a: 7.571 ± 0.004 Å
• b: 9.486 ± 0.006 Å
• c: 10.528 ± 0.004 Å
• α: 85.72 ± 0.04°
• β: 71.16 ± 0.04°
• γ: 76.94 ± 0.05°
• Cell volume: 697.1 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes