Information card for entry 7227922

Structure parameters

• Formula: C4 H6 O5
• Calculated formula: C4 H6 O5
• SMILES: O=C(O)[C@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O.O=C(O)[C@@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O
• Title of publication: Non-equimolar discrete compounds in binary chiral systems of organic substances
• Authors of publication: Kotelnikova, Elena N.; Isakov, Anton I.; Lorenz, Heike
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 1851
• a: 4.8168 ± 0.0006 Å
• b: 10.4707 ± 0.001 Å
• c: 11.0951 ± 0.0009 Å
• α: 107.086 ± 0.008°
• β: 95.382 ± 0.009°
• γ: 93.503 ± 0.009°
• Cell volume: 530.21 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No