Information card for entry 4505182

Structure parameters

• Formula: C10 H18 Br3 F6 N3 O5 P S2
• Calculated formula: C10 H18 Br2.5 F6 N3 O5 P S2
• SMILES: BrC1(Br)S(=O)(=O)C(F)(F)C(F)(F)C(S1(=O)=O)(F)F.[Br-].P(=O)(N(C)C)(N(C)C)N(C)C
• Title of publication: Reaction of 1,1,3,3-Tetraoxa-2,2-dibromo- 4,4,5,5,6,6-hexafluoro-1,3-dithiacyclohexane with Pyrazine and Hexamethylphosphoramide: Unexpected Cocrystals through Halogen Bonding
• Authors of publication: Zhu, Shizheng; Jiang, Huiling; Zhao, Jingwei; Li, Zhanting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1675
• a: 7.7985 ± 0.0007 Å
• b: 12.0911 ± 0.001 Å
• c: 13.2824 ± 0.0011 Å
• α: 106.716 ± 0.002°
• β: 99.849 ± 0.002°
• γ: 90.897 ± 0.002°
• Cell volume: 1179.03 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No