Information card for entry 7206967

Structure parameters

• Formula: C16 H18 O10
• Calculated formula: C16 H18 O10
• SMILES: OC1=C([C@@H]2[C@H]([C@@H]1C(=O)OC)C(=C(O)[C@H]2C(=O)OC)C(=O)OC)C(=O)OC.OC1=C([C@H]2[C@@H]([C@H]1C(=O)OC)C(=C(O)[C@@H]2C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Different crystal forms of a rich hydrogen bond acceptor compound resulting from alternative C‒H⋯O and orthogonal CO⋯CO molecular interaction patterns
• Authors of publication: Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 138
• a: 7.255 ± 0.0002 Å
• b: 9.2807 ± 0.0003 Å
• c: 13.0344 ± 0.0004 Å
• α: 77.359 ± 0.001°
• β: 78.816 ± 0.001°
• γ: 88.811 ± 0.001°
• Cell volume: 839.87 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No