Information card for entry 1546051

Structure parameters

• Chemical name: 4-bromophenylalanine
• Formula: C9 H12 Br N O3
• Calculated formula: C9 H12 Br N O3
• SMILES: Brc1ccc(C[C@@H](C(=O)[O-])[NH3+])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: 6.3036 ± 0.0004 Å
• b: 5.3042 ± 0.0003 Å
• c: 15.9161 ± 0.0009 Å
• α: 90°
• β: 97.947 ± 0.003°
• γ: 90°
• Cell volume: 527.05 ± 0.05 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: 0.0206
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No