Information card for entry 2011407

Structure parameters

• Formula: C25 H18 N2 O2 S2
• Calculated formula: C25 H18 N2 O2 S2
• SMILES: S(c1cnc2ccccc2c1OCC#C)CSc1cnc2ccccc2c1OCC#C
• Title of publication: Bis(4-propargyloxy-3-quinolylthio)methane
• 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: 10
• Pages of publication: 1234 - 1235
• a: 10.7358 ± 0.001 Å
• b: 15.8301 ± 0.0012 Å
• c: 13.4377 ± 0.0008 Å
• α: 90°
• β: 110.482 ± 0.006°
• γ: 90°
• Cell volume: 2139.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0709
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes