Information card for entry 1546052

Structure parameters

• Chemical name: 4-fluorophenylalanine
• Formula: C9 H12 F N O3
• Calculated formula: C9 H12 F N O3
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1ccc(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: 13.3028 ± 0.0014 Å
• b: 5.4628 ± 0.0006 Å
• c: 14.0151 ± 0.0015 Å
• α: 90°
• β: 104.048 ± 0.005°
• γ: 90°
• Cell volume: 988.02 ± 0.19 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: 0.0366
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No