Information card for entry 2103658

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒3,5-dihydroxybenzoic acid‒water (1/1/1)
• Formula: C13 H20 N2 O5
• Calculated formula: C13 H20 N2 O5
• SMILES: O=C([O-])c1cc(O)cc(O)c1.[NH+]12CCN(CC1)CC2.O
• Title of publication: Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 329 - 338
• a: 9.4478 ± 0.0004 Å
• b: 11.7644 ± 0.0004 Å
• c: 25.9024 ± 0.0012 Å
• α: 90°
• β: 101.969 ± 0.002°
• γ: 90°
• Cell volume: 2816.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes