Information card for entry 7128449

Structure parameters

• Common name: CAÂ.DMPÂ.2H2O
• Chemical name: (4-Oxo-4H-pyran-2,6-dicarboxylic acid)(2,6-dimethyl-4H-pyran-4-one)2H2O
• Formula: C14 H16 O10
• Calculated formula: C14 H16 O10
• SMILES: O1C(=CC(=O)C=C1C(=O)O)C(=O)O.O1C(=CC(=O)C=C1C)C.O.O
• 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: 8.2125 ± 0.0017 Å
• b: 9.891 ± 0.002 Å
• c: 11.508 ± 0.003 Å
• α: 64.766 ± 0.01°
• β: 85.376 ± 0.008°
• γ: 74.39 ± 0.01°
• Cell volume: 813.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0568
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No