Information card for entry 2103835

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒fumaric acid (1/2)
• Formula: C14 H20 N2 O8
• Calculated formula: C14 H20 N2 O8
• SMILES: C(=O)(/C=C/C(=O)[O-])O.C1[NH+]2CC[NH+](CC2)C1.C(=O)(/C=C/C(=O)[O-])O
• Title of publication: Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 100 - 117
• a: 20.1118 ± 0.0009 Å
• b: 6.4737 ± 0.0004 Å
• c: 12.5409 ± 0.0007 Å
• α: 90°
• β: 115.07 ± 0.002°
• γ: 90°
• Cell volume: 1478.97 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes