Information card for entry 1558974

Structure parameters

• Chemical name: Phenol Pentafluorophenol
• Formula: C12 H7 F5 O2
• Calculated formula: C12 H7 F5 O2
• SMILES: Oc1c(F)c(F)c(F)c(F)c1F.Oc1ccccc1
• Title of publication: ‘Sacrificial’ Supramolecular Assembly and Pressure-Induced Polymerization: Toward Sequence-Defined Functionalized Nanothreads
• Authors of publication: Gerthoffer, Margaret C.; Wu, Sikai; Chen, Bo; Wang, Tao; Huss, Steven; Oburn, Shalisa M.; Crespi, Vincent; Badding, John; Elacqua, Elizabeth
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.4348 ± 0.0006 Å
• b: 23.1324 ± 0.0018 Å
• c: 20.2671 ± 0.0016 Å
• α: 90°
• β: 90.377 ± 0.001°
• γ: 90°
• Cell volume: 3485.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No