Information card for entry 2311433

Structure parameters

• Common name: Di(thiophen-3-yl) ketone
• Chemical name: Bis(thiophen-3-yl)methanone
• Formula: C9 H6 O S2
• Calculated formula: C9 H6 O S2
• SMILES: c1(cscc1)C(=O)c1ccsc1
• Title of publication: Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone.
• Authors of publication: Hübscher, Jörg; Augustin, André U; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1560 - 1562
• a: 3.9464 ± 0.0002 Å
• b: 11.5015 ± 0.0005 Å
• c: 19.297 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No