Information card for entry 4505183

Structure parameters

• Formula: C13 H27 F6 N4 O5 P S2
• Calculated formula: C13 H27 F6 N4 O5 P S2
• SMILES: S1(=O)(=O)C(F)(F)C(F)(F)C(S(=O)([O-])=C1C[NH+](C)C)(F)F.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: 13.6434 ± 0.0011 Å
• b: 14.8362 ± 0.0012 Å
• c: 13.1386 ± 0.0011 Å
• α: 90°
• β: 118.375 ± 0.001°
• γ: 90°
• Cell volume: 2339.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No