Information card for entry 2103609

Structure parameters

• Chemical name: 3,5-Dinitrobenzoic acid‒1,4-diazabicyclo[2.2.2]octane‒water (2/1/0.13)
• Formula: C20 H20.26 N6 O12.13
• Calculated formula: C20 H20.262 N6 O12.131
• Title of publication: Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 201 - 212
• a: 11.6228 ± 0.0004 Å
• b: 10.432 ± 0.0003 Å
• c: 19.635 ± 0.0006 Å
• α: 90°
• β: 109.689 ± 0.0018°
• γ: 90°
• Cell volume: 2241.54 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0643
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes