Information card for entry 7248187

Structure parameters

• Formula: C11 H10 O6
• Calculated formula: C11 H10 O6
• SMILES: O1[C@]23[C@@H](O)[C@H](O)C=C[C@@]2(OC1=O)C=C[C@@H]1O[C@H]31.O1[C@@]23[C@H](O)[C@@H](O)C=C[C@]2(OC1=O)C=C[C@H]1O[C@@H]31
• Title of publication: Incisive analysis of hydrogen-bonded supramolecular architectures in designer polycyclitols: observation of some interesting self-assembly patterns
• Authors of publication: Rashid, Showkat; Husain, Ahmad; Bhat, Bilal A.; Mehta, Goverdhan
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 1952 - 1961
• a: 11.142 ± 0.0014 Å
• b: 6.8138 ± 0.0008 Å
• c: 13.6024 ± 0.0017 Å
• α: 90°
• β: 102.714 ± 0.004°
• γ: 90°
• Cell volume: 1007.4 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No