Information card for entry 2226948

Structure parameters

• Common name: 5,8-Dibromo-14,17-difluoro-2,11-dithia[3.3]paracyclophane
• Chemical name: 1^2^,1^5^-dibromo-5^2^,5^5^-difluoro-2,7-dithia-1,5(1,4)-dibenzenaoctaphane
• Formula: C16 H12 Br2 F2 S2
• Calculated formula: C16 H12 Br2 F2 S2
• SMILES: Brc1c2cc(Br)c(c1)CSCc1c(cc(c(c1)F)CSC2)F
• Title of publication: 5,8-Dibromo-14,17-difluoro-2,11-dithia[3.3]paracyclophane
• Authors of publication: Hao, Xiaowei; Wu, Di
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2119
• a: 6.9744 ± 0.0005 Å
• b: 9.6798 ± 0.0007 Å
• c: 12.9376 ± 0.0009 Å
• α: 72.301 ± 0.001°
• β: 75.764 ± 0.001°
• γ: 76.535 ± 0.001°
• Cell volume: 794.63 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes