Information card for entry 2242732

Structure parameters

• Chemical name: 2-Amino-4-nitrobenzoate 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium
• Formula: C11 H17 N3 O7
• Calculated formula: C11 H17 N3 O7
• SMILES: [O-]C(=O)c1c(N)cc(N(=O)=O)cc1.OCC([NH3+])(CO)CO
• Title of publication: Crystal structures of the 1:1 salts of 2-amino-4-nitrobenzoate with each of (2-hydroxyethyl)dimethylazanium, <i>tert</i>-butyl(2-hydroxyethyl)azanium and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium
• Authors of publication: Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1735 - 1740
• a: 13.6269 ± 0.0006 Å
• b: 9.4976 ± 0.0003 Å
• c: 10.2042 ± 0.0004 Å
• α: 90°
• β: 90.355 ± 0.002°
• γ: 90°
• Cell volume: 1320.63 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes