Information card for entry 2227036

Structure parameters

• Common name: 5,8-Dibromo-2,11-dithia[3,3](2,6)pyridinoparacyclophane
• Chemical name: 1^2^,1^5^-dibromo-2,7-dithia-1(1,4)-benzena-5(2,6)-pyridinaoctaphane
• Formula: C15 H13 Br2 N S2
• Calculated formula: C15 H13 Br2 N S2
• SMILES: Brc1c2cc(Br)c(c1)CSCc1cccc(CSC2)n1
• Title of publication: 5,8-Dibromo-2,11-dithia[3,3](2,6)pyridinoparacyclophane
• Authors of publication: Li, Si-Si; Zhang, Bei; Zhang, Hong-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2125
• a: 8.9275 ± 0.0015 Å
• b: 18.879 ± 0.003 Å
• c: 9.3213 ± 0.0015 Å
• α: 90°
• β: 103.878 ± 0.003°
• γ: 90°
• Cell volume: 1525.2 ± 0.4 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: 0.0439
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes