Information card for entry 7217733

Structure parameters

• Formula: C14 H12 Br2 S2
• Calculated formula: C14 H12 Br2 S2
• SMILES: Brc1sc2c3sc(Br)cc3C3(CCCCC3)c2c1
• Title of publication: Highly Efficient and Facile Alkylation of 4H-Cyclopenta [2,1-b:3,4-b’]dithiophene in Water
• Authors of publication: Iyer, Parameswar K.; Bhim Raju, Telugu; Gopikrishna, Peddaboodi
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 6.5657 ± 0.0004 Å
• b: 15.4051 ± 0.0008 Å
• c: 14.3212 ± 0.0007 Å
• α: 90°
• β: 100.183 ± 0.005°
• γ: 90°
• Cell volume: 1425.7 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1046
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No