Information card for entry 7109237

Structure parameters

• Formula: C20 H14 S2
• Calculated formula: C20 H14 S2
• SMILES: s1cc(cc1c1ccccc1)c1csc(c1)c1ccccc1
• Title of publication: Donor-acceptor cyclopropanes with Lawesson's and Woollins' reagents: formation of bisthiophenes and unprecedented cage-like molecules
• Authors of publication: Johannes Kaschel; Christian D. Schmidt; Mark Mumby; Daniel Kratzert; Dietmar Stalke; Daniel B. Werz
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4403
• a: 5.968 ± 0.003 Å
• b: 7.465 ± 0.002 Å
• c: 33.815 ± 0.012 Å
• α: 90°
• β: 94.026 ± 0.009°
• γ: 90°
• Cell volume: 1502.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No