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Information card for entry 2242606
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Coordinates | 2242606.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate |
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Formula | C13 H15 N5 O7 |
Calculated formula | C13 H15 N5 O7 |
SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.n1cn(cc1)CCC[NH3+] |
Title of publication | A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures |
Authors of publication | Fábry, Jan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 9 |
Pages of publication | 1344 - 1357 |
a | 7.0109 ± 0.0004 Å |
b | 10.6617 ± 0.0008 Å |
c | 10.7454 ± 0.0007 Å |
α | 93.075 ± 0.006° |
β | 95.863 ± 0.005° |
γ | 104.944 ± 0.006° |
Cell volume | 769.3 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0478 |
Residual factor for significantly intense reflections | 0.0406 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.64 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2242606.html
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