Information card for entry 4003245

Structure parameters

• Formula: C20 H24 N2 O3
• Calculated formula: C20 H24 N2 O3
• SMILES: O=C([O-])[C@@H](NC(=O)[C@@H]([NH3+])CCc1ccccc1)CCc1ccccc1
• Title of publication: Molecular Engineering of Self-Assembling Diphenylalanine Analogues Results in the Formation of Distinctive Microstructures
• Authors of publication: Pellach, Michal; Mondal, Sudipta; Shimon, Linda J. W.; Adler-Abramovich, Lihi; Buzhansky, Ludmila; Gazit, Ehud
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 4341
• a: 15.6387 ± 0.0007 Å
• b: 11.6835 ± 0.0005 Å
• c: 16.3316 ± 0.0011 Å
• α: 90°
• β: 117.909 ± 0.002°
• γ: 90°
• Cell volume: 2637 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No