Information card for entry 2233055

Structure parameters

• Common name: 5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane
• Chemical name: 13,15-dibromo-3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca- 1(14),5,7,12,15,17-hexaene-6-carbonitrile
• Formula: C17 H13 Br2 N S2
• Calculated formula: C17 H13 Br2 N S2
• SMILES: N#Cc1cc2CSCc3cc(c(CSCc1cc2)cc3Br)Br
• Title of publication: 5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane
• Authors of publication: Zhang, Hua; Liu, Wenju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3413
• a: 6.9433 ± 0.0011 Å
• b: 9.0591 ± 0.0014 Å
• c: 13.888 ± 0.002 Å
• α: 79.825 ± 0.002°
• β: 85.047 ± 0.003°
• γ: 76.275 ± 0.002°
• Cell volume: 834.4 ± 0.2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes