Information card for entry 7118621

Structure parameters

• Formula: C15 H20 F3 N4 O3 P S3
• Calculated formula: C15 H20 F3 N4 O3 P S3
• SMILES: c1cc(cc[n]1[P](=S)(=S)[n]1ccc(cc1)N(C)C)N(C)C.O=S(=O)([O-])C(F)(F)F
• Title of publication: Tetra-cationic imidazoliumyl-substituted phosphorus-sulfur heterocycles from a cationic organophosphorus sulfide.
• Authors of publication: Henne, Florian D.; Watt, Fabian A.; Schwedtmann, Kai; Hennersdorf, Felix; Kokoschka, Malte; Weigand, Jan J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2023 - 2026
• a: 6.5855 ± 0.0004 Å
• b: 12.5308 ± 0.0006 Å
• c: 12.4698 ± 0.0007 Å
• α: 90°
• β: 91.568 ± 0.002°
• γ: 90°
• Cell volume: 1028.64 ± 0.1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No