Information card for entry 7240054

Structure parameters

• Formula: C9 H24 N2 O3
• Calculated formula: C9 H24 N2 O3
• 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: 6.3212 ± 0.0009 Å
• b: 6.3212 ± 0.0009 Å
• c: 53.448 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1849.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No