Information card for entry 2201100

Structure parameters

• Common name: 3,3'-thenoin
• Chemical name: 1,2-di-3-thienyl-2-hydroxyethanone
• Formula: C10 H8 O2 S2
• Calculated formula: C10.004 H8.003 O2 S2.001
• SMILES: O=C(C(c1cscc1)O)c1cscc1
• Title of publication: 1,2-Di-3-thienyl-2-hydroxyethanone (3,3'-thenoin)
• Authors of publication: Crundwell, Guy; Meskill, Thomas; Sayers, David; Kantardjieff, Katherine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o668 - o670
• a: 8.2503 ± 0.0017 Å
• b: 16.421 ± 0.003 Å
• c: 15.041 ± 0.003 Å
• α: 90°
• β: 100.86 ± 0.03°
• γ: 90°
• Cell volume: 2001.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes