Information card for entry 2311859

Structure parameters

• Chemical name: Bis(benzo[<i>b</i>]thiophen-2-yl)methanone
• Formula: C17 H10 O S2
• Calculated formula: C17 H10 O S2
• SMILES: O=C(c1sc2c(c1)cccc2)c1sc2c(c1)cccc2
• 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: 18.2186 ± 0.0004 Å
• b: 20.0166 ± 0.0004 Å
• c: 7.2534 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2645.13 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No