Information card for entry 1566317

Structure parameters

• Common name: ArCHO:ArFOH
• Chemical name: Benzaldehyde:Pentafluorophenol
• Formula: C13 H7 F5 O2
• Calculated formula: C13 H7 F5 O2
• SMILES: c1(c(c(c(c(c1F)F)F)F)O)F.c1ccccc1C=O
• Title of publication: Mechanistic insights into the pressure-induced polymerization of aryl/perfluoroaryl co-crystals
• Authors of publication: Gerthoffer, Margaret C.; Xu, Bohan; Wu, Sikai; Cox, Jordan; Huss, Steven; Oburn, Shalisa M.; Lopez, Steven A.; Crespi, Vincent H.; Badding, John V.; Elacqua, Elizabeth
• Journal of publication: Polymer Chemistry
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 1359 - 1368
• a: 5.9872 ± 0.0015 Å
• b: 7.934 ± 0.002 Å
• c: 13.242 ± 0.003 Å
• α: 105.378 ± 0.004°
• β: 99.982 ± 0.005°
• γ: 94.446 ± 0.004°
• Cell volume: 592.3 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No