Information card for entry 2010615

Structure parameters

• Chemical name: 3-methylthio-4-propargylthioquinoline
• Formula: C13 H11 N S2
• Calculated formula: C13 H11 N S2
• SMILES: S(c1cnc2c(c1SCC#C)cccc2)C
• Title of publication: C[tripleC—H···N hydrogen bonding in 3-methylthio-4-propargylthioquinoline
• Authors of publication: Boryczka, Stanisław; Schreurs, Antoine M. M.; Kroon, Jan; Steiner, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 263 - 264
• a: 7.448 ± 0.003 Å
• b: 8.514 ± 0.003 Å
• c: 9.786 ± 0.003 Å
• α: 107.57 ± 0.03°
• β: 100.99 ± 0.03°
• γ: 94.57 ± 0.03°
• Cell volume: 574.5 ± 0.4 ų
• Cell temperature: 125 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes