Information card for entry 1546050

Structure parameters

• Chemical name: 2,4-difluoro-phenylalanine
• Formula: C9 H11 F2 N O3
• Calculated formula: C9 H11 F2 N O3
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1cc(F)c(F)cc1.O
• Title of publication: FDHALO17: Halogen effects on the solid-state packing of phenylalanine derivatives and the resultant gelation properties
• Authors of publication: Ramalhete, Susana; Foster, Jamie S.; Green, Hayley R.; Nartowski, Karol P.; Heinrich, Margaux; Martin, Peter; Khimyak, Yaroslav Z.; Lloyd, Gareth O.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 13.1 ± 0.003 Å
• b: 5.4019 ± 0.0012 Å
• c: 14.423 ± 0.004 Å
• α: 90°
• β: 100.712 ± 0.008°
• γ: 90°
• Cell volume: 1002.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No