Information card for entry 2311861

Structure parameters

• Chemical name: 1,1-Bis(benzo[<i>b</i>]thiophen-2-yl)prop-2-yn-1-ol
• Formula: C19 H12 O S2
• Calculated formula: C19 H12 O S2
• Title of publication: Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.
• Authors of publication: Katzsch, Felix; Gruber, Tobias; Weber, Edwin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 9
• Pages of publication: 679 - 684
• a: 9.4426 ± 0.0003 Å
• b: 19.5197 ± 0.0006 Å
• c: 8.4323 ± 0.0003 Å
• α: 90°
• β: 101.539 ± 0.002°
• γ: 90°
• Cell volume: 1522.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No