Information card for entry 7157891

Structure parameters

• Formula: C17 H16 F6 N2 O S2
• Calculated formula: C17 H16 F6 N2 O S2
• Title of publication: Identification of organophosphorus simulants for the development of next-generation detection technologies.
• Authors of publication: Ellaby, Rebecca J.; Clark, Ewan R.; Allen, Nyasha; Taylor, Faith R.; Ng, Kendrick K. L.; Dimitrovski, Milan; Chu, Dominique F.; Mulvihill, Daniel P.; Hiscock, Jennifer R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2008 - 2014
• a: 9.5039 ± 0.0012 Å
• b: 8.281 ± 0.002 Å
• c: 24.124 ± 0.008 Å
• α: 90°
• β: 96.831 ± 0.02°
• γ: 90°
• Cell volume: 1885.1 ± 0.8 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.1461
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No