Information card for entry 1546053

Structure parameters

• Chemical name: 4-Iodophenylalanine
• Formula: C9 H12 I N O3
• Calculated formula: C9 H12 I N O3
• SMILES: Ic1ccc(C[C@H]([NH3+])C(=O)[O-])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: 5.3139 ± 0.0003 Å
• b: 6.3152 ± 0.0004 Å
• c: 32.741 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.73 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No