Information card for entry 7248191

Structure parameters

• Formula: C11 H12 O8
• Calculated formula: C11 H12 O8
• SMILES: O1[C@@]23[C@](OC1=O)([C@@H](O)[C@H](O)C=C3)[C@H]1O[C@H]1[C@H](O)[C@@H]2O.O1[C@]23[C@@](OC1=O)([C@H](O)[C@@H](O)C=C3)[C@@H]1O[C@@H]1[C@@H](O)[C@H]2O
• 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: 7.1276 ± 0.0008 Å
• b: 7.5031 ± 0.0008 Å
• c: 11.3065 ± 0.0013 Å
• α: 98.614 ± 0.006°
• β: 105.39 ± 0.007°
• γ: 105.364 ± 0.007°
• Cell volume: 546.17 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1111
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No