Information card for entry 7240057

Structure parameters

• Formula: C28 H31 N3 O4
• Calculated formula: C28 H31 N3 O4
• Title of publication: Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality
• Authors of publication: Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 25.731 ± 0.005 Å
• b: 8.2594 ± 0.0017 Å
• c: 12.118 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2575.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No