Information card for entry 2227069

Structure parameters

• Chemical name: 1^2^,1^5^-dibromo-5^2^,5^5^-dimethoxy-2,7-dithia-1,5(1,4)-dibenzenaoctaphane
• Formula: C18 H18 Br2 O2 S2
• Calculated formula: C18 H18 Br2 O2 S2
• SMILES: Brc1cc2c(Br)cc1CSCc1cc(c(CSC2)cc1OC)OC
• Title of publication: 5,8-Dibromo-15,18-dimethoxy-2,11-dithia[3.3]paracyclophane
• Authors of publication: Jin, Guojun; Lu, Yinghui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2144
• a: 8.9576 ± 0.0008 Å
• b: 16.2291 ± 0.0014 Å
• c: 13.0251 ± 0.0011 Å
• α: 90°
• β: 103.24 ± 0.001°
• γ: 90°
• Cell volume: 1843.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes