Information card for entry 7058254

Structure parameters

• Chemical name: 4-nitrophenyl 2,3,4,5,6-pentafluorobenzyl sulfide
• Formula: C13 H6 F5 N O2 S
• Calculated formula: C13 H6 F5 N O2 S
• Title of publication: Supramolecular synthons in fluorinated benzyl nitrophenyl sulfides
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella, Joan Francesc; Cardellicchio, Cosimo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5940
• a: 5.5057 ± 0.0003 Å
• b: 14.4111 ± 0.0009 Å
• c: 16.1789 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1283.69 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No