Information card for entry 8102822

Structure parameters

• Formula: C6 H9 Br N2 S2
• Calculated formula: C6 H9 Br N2 S2
• SMILES: [Br-].s1cn[n+]2c1SCCCC2
• Title of publication: Crystal structure of 1-azonia-10-aza-6,8-dithiabicyclo[5.3.0]nona-1(7),9-diene bromide, (C6H9N2S2)Br
• Authors of publication: Shao-Bin Miao; Shi-Hui Li; Pu-Zhou Hu; Bang-Tun Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 707
• a: 21.244 ± 0.005 Å
• b: 7.8067 ± 0.0018 Å
• c: 11.406 ± 0.003 Å
• α: 90°
• β: 93.223 ± 0.004°
• γ: 90°
• Cell volume: 1888.6 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No