Information card for entry 7240930

Structure parameters

• Formula: C10 H10 O7
• Calculated formula: C10 H10 O7
• SMILES: O=C(O)CC(=O)O.O=C(O)c1ccc(O)cc1
• Title of publication: Multicomponent supramolecular assembly of p-hydroxybenzoic acid and malonic acid: a deep insight into the formation of selective cocrystal
• Authors of publication: Yang, Jinyue; Wang, Na; Tian, Beiqian; Ji, Xiongtao; Hou, Baohong; Wang, Ting; Huang, Xin; Su, Junquan; Yang, Zhanao; Hao, Hongxun
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.7358 ± 0.0002 Å
• b: 7.1947 ± 0.0002 Å
• c: 13.6224 ± 0.0004 Å
• α: 102.176 ± 0.002°
• β: 92.789 ± 0.002°
• γ: 108.166 ± 0.003°
• Cell volume: 518.15 ± 0.03 ų
• Cell temperature: 299.57 ± 0.1 K
• Ambient diffraction temperature: 299.57 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No