Information card for entry 7051967

Structure parameters

• Formula: C10 H7 Br O2 S2
• Calculated formula: C10 H7 Br O2 S2
• SMILES: c1cc(c(c2c3c(cs2)OCCO3)s1)Br
• Title of publication: Evidence for the contribution of sulfur‒bromine intramolecular interactions to the self-rigidification of thiophene-based π-conjugated systems
• Authors of publication: Hergué, Noémie; Leriche, Philippe; Blanchard, Philippe; Allain, Magali; Gallego-Planas, Nuria; Frère, Pierre; Roncali, Jean
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 932
• a: 4.1115 ± 0.0004 Å
• b: 14.688 ± 0.001 Å
• c: 17.247 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1041.54 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No