Information card for entry 7120983

Structure parameters

• Chemical name: 3,4-Bis(2-dimethylamino-ethylamino)-cyclobut-3-ene-1,2-dione fumaric acid cocrystal
• Formula: C33 H62 N8 O16
• Calculated formula: C33 H62 N8 O16
• Title of publication: H-Bonded anion-anion complex trapped in a squaramido-based receptor.
• Authors of publication: Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1841 - 1844
• a: 6.196 ± 0.008 Å
• b: 13.132 ± 0.011 Å
• c: 13.815 ± 0.013 Å
• α: 73.83 ± 0.05°
• β: 83.92 ± 0.06°
• γ: 78.69 ± 0.06°
• Cell volume: 1057.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No