Information card for entry 7240060

Structure parameters

• Formula: C44 H48 N2 O12
• Calculated formula: C44 H48 N2 O12
• SMILES: [C@@H](c1ccccc1)(CC(=O)[O-])C(=O)[O-].[nH+]1cc(cc(c1)C)C.[nH+]1cc(cc(c1)C)C.[C@@H](c1ccccc1)(CC(=O)O)C(=O)O.[C@@H](c1ccccc1)(CC(=O)O)C(=O)O
• 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: 8.3469 ± 0.0017 Å
• b: 12.268 ± 0.003 Å
• c: 20.595 ± 0.004 Å
• α: 84.66 ± 0.03°
• β: 86.58 ± 0.03°
• γ: 76.63 ± 0.03°
• Cell volume: 2041.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No