Information card for entry 7128450

Structure parameters

• Common name: tetraacid cage CG1
• Chemical name: 6,6,12,12-tetrahydroxy-3,9-dioxapentacyclo[6.4.0.0^2,7.0^4,11.0^5,10]dodecane-2,4,8,10-tetracarboxylic acid hydrate
• Formula: C14.61 H24.61 O19.39
• Calculated formula: C14.61 H24.61 O19.39
• 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: 7.7763 ± 0.0019 Å
• b: 8.1868 ± 0.0017 Å
• c: 8.683 ± 0.002 Å
• α: 82.568 ± 0.007°
• β: 82.756 ± 0.008°
• γ: 65.804 ± 0.006°
• Cell volume: 498.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1004
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No