Information card for entry 1564538

Structure parameters

• Chemical name: '2-[(2-azaniumyl-3-phenylpropanoyl)amino]-3-phenylpropanoate propan-1-ol solvate'
• Formula: C19.8 H24.8 N2 O3.6
• Calculated formula: C19.8 H24.8 N2 O3.6
• Title of publication: Systematic Method for the Exploration, Representation, and Classification of the Diphenylalanine Solvatomorphic Space.
• Authors of publication: Chaker, Ziyad; Chervy, Pierre; Boulard, Yves; Bressanelli, Stéphane; Retailleau, Pascal; Paternostre, Maité; Charpentier, Thibault
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 33
• Pages of publication: 9454 - 9466
• a: 24.6363 ± 0.0015 Å
• b: 16.8157 ± 0.0008 Å
• c: 10.0197 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4150.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No