Information card for entry 2011324

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane–5-hydroxyisophthalic acid (1/1)
• Formula: C14 H18 N2 O5
• Calculated formula: C14 H18 N2 O5
• SMILES: O=C(O)c1cc(cc(O)c1)C(=O)[O-].N12CC[NH+](CC1)CC2
• Title of publication: Threefold interweaving of (4,4) nets built from <i>R</i>{_<b>10</b>^<b>10</b>}(58) rings in the hydrogen-bonded adduct 1,4-diazabicyclo[2.2.2]octane–5-hydroxyisophthalic acid (1/1)
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1126 - 1128
• a: 17.382 ± 0.0007 Å
• b: 6.7257 ± 0.0003 Å
• c: 23.9374 ± 0.0009 Å
• α: 90°
• β: 95.368 ± 0.002°
• γ: 90°
• Cell volume: 2786.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.063
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes