Information card for entry 2011305

Structure parameters

• Chemical name: 4-Methylthio-3-propargylthioquinolinium trichloroacetate
• Formula: C15 H12 Cl3 N O2 S2
• Calculated formula: C15 H12 Cl3 N O2 S2
• SMILES: S(c1c[nH+]c2c(c1SCC#C)cccc2)C.ClC(Cl)(Cl)C(=O)[O-]
• 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: 19.43 ± 0.011 Å
• b: 5.338 ± 0.003 Å
• c: 36.66 ± 0.03 Å
• α: 90°
• β: 111.67 ± 0.05°
• γ: 90°
• Cell volume: 3534 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes