Information card for entry 7204727

Structure parameters

• Formula: C6 H4 Br2 S3
• Calculated formula: C6 H4 Br2 S3
• SMILES: C1CSc2c(c(sc2Br)Br)S1
• Title of publication: Further evidence for spontaneous solid-state polymerisation reactions in 2,5-dibromothiophene derivativesElectronic supplementary information (ESI) available: X-ray data for DBMDTT, DBEDTT and DBPDTT. See http://www.rsc.org/suppdata/jm/b3/b307575n/
• Authors of publication: Spencer, Howard J.; Berridge, Rory; Crouch, David J.; Wright, Shaun P.; Giles, Mark; McCulloch, Iain; Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2075
• a: 13.1863 ± 0.0004 Å
• b: 5.1102 ± 0.0002 Å
• c: 14.3454 ± 0.0004 Å
• α: 90°
• β: 105.854 ± 0.002°
• γ: 90°
• Cell volume: 929.89 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No