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Information card for entry 2242604
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2242604.cif |
---|---|
Original IUCr paper | HTML |
Common name | 3,5-Dinitrosalicylic acid‒phenazine (1/1) |
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Chemical name | 3,5-Dinitrosalicylic acid‒phenazine (1/1) |
Formula | C19 H12 N4 O7 |
Calculated formula | C19 H12 N4 O7 |
SMILES | Oc1c(C(=O)O)cc(cc1N(=O)=O)N(=O)=O.n1c2c(nc3c1cccc3)cccc2 |
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 | 14.8002 ± 0.0015 Å |
b | 7.4029 ± 0.0016 Å |
c | 16.0091 ± 0.0016 Å |
α | 90° |
β | 96.395 ± 0.008° |
γ | 90° |
Cell volume | 1743.1 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.1521 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.0681 |
Weighted residual factors for all reflections included in the refinement | 0.0825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242604.html
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