Information card for entry 7128452

Structure parameters

• Common name: CAÂ.THF
• Chemical name: (4-Oxo-4H-pyran-2,6-dicarboxylic acid)solvate
• Formula: C11 H12 O7
• Calculated formula: C11 H12 O7
• SMILES: O1C(=CC(=O)C=C1C(=O)O)C(=O)O.O1CCCC1
• Title of publication: Cubane-forming cyclic dienes that exhibit orthogonal reactivities in the solid state.
• Authors of publication: Li, Changan; Sinnwell, Michael A.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 55
• Pages of publication: 6725 - 6727
• a: 9.6261 ± 0.001 Å
• b: 11.4586 ± 0.0011 Å
• c: 11.0733 ± 0.0011 Å
• α: 90°
• β: 111.621 ± 0.005°
• γ: 90°
• Cell volume: 1135.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No