Information card for entry 1566316

Structure parameters

• Common name: ArOH:ArFCHO
• Chemical name: Phenol:Pentafluorobenzaldehyde
• Formula: C13 H7 F5 O2
• Calculated formula: C13 H7 F5 O2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C=O.Oc1ccccc1
• 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: 6.327 ± 0.0013 Å
• b: 26.441 ± 0.005 Å
• c: 7.0232 ± 0.0014 Å
• α: 90°
• β: 95.01 ± 0.03°
• γ: 90°
• Cell volume: 1170.4 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No