Information card for entry 2226830

Structure parameters

• Common name: 6,14-Dibromo-2,11-dithia[3.3]paracyclophane
• Chemical name: 1^2^,5^2^-dibromo-2,7-dithia-1,5(1,4)-dibenzenaoctaphane
• Formula: C16 H14 Br2 S2
• Calculated formula: C16 H14 Br2 S2
• SMILES: Brc1c2ccc(c1)CSCc1ccc(c(Br)c1)CSC2
• Title of publication: 6,14-Dibromo-2,11-dithia[3.3]paracyclophane
• Authors of publication: Zhu, Xingxun; Hu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2123
• a: 9.0563 ± 0.0011 Å
• b: 13.8931 ± 0.0017 Å
• c: 24.641 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3100.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes