Information card for entry 7054196

Structure parameters

• Formula: C16 H15 Br3 S2
• Calculated formula: C16 H15 Br3 S2
• SMILES: c1(cc2c3c(c(Br)sc3c(c(c2s1)CCC)CCC)Br)Br
• Title of publication: A non-photochemical route to synthesize simple benzo[1,2-b:4,3-b′]dithiophenes: FeCl3-mediated cyclization of dithienyl ethenes
• Authors of publication: Cauteruccio, Silvia; Dova, Davide; Graiff, Claudia; Carrara, Claudio; Doulcet, Julien; Stephenson, G. Richard; Licandro, Emanuela
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 6
• Pages of publication: 2241
• a: 7.932 ± 0.006 Å
• b: 10.674 ± 0.008 Å
• c: 10.901 ± 0.009 Å
• α: 91.188 ± 0.012°
• β: 106.211 ± 0.011°
• γ: 90.163 ± 0.012°
• Cell volume: 886 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No