Information card for entry 2020393

Structure parameters

• Common name: Morpholinium 3,5-dinitrobenzoate
• Chemical name: Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 3,5-dinitrobenzoate
• Formula: C11 H13 N3 O7
• Calculated formula: C11 H13 N3 O7
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O1CC[NH2+]CC1
• Title of publication: Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 105 - 111
• a: 21.208 ± 0.002 Å
• b: 5.6443 ± 0.0004 Å
• c: 23.9753 ± 0.0019 Å
• α: 90°
• β: 116.326 ± 0.012°
• γ: 90°
• Cell volume: 2572.3 ± 0.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes