Information card for entry 2232813

Structure parameters

• Common name: 5,8-dibromo-15-nitro-2,11-dithia[3.3]paracyclophane
• Chemical name: 13,15-dibromo-6-nitro-3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca- 1(14),5,7,12,15,17-hexaene
• Formula: C16 H13 Br2 N O2 S2
• Calculated formula: C16 H13 Br2 N O2 S2
• Title of publication: 5,8-Dibromo-15-nitro-2,11-dithia[3.3]paracyclophane
• Authors of publication: Hu, Fang; Chen, Zhi-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3368
• a: 6.92 ± 0.0003 Å
• b: 12.6556 ± 0.0006 Å
• c: 18.8743 ± 0.0008 Å
• α: 90°
• β: 94.939 ± 0.002°
• γ: 90°
• Cell volume: 1646.81 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes