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Information card for entry 7215668
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Coordinates | 7215668.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3,5-dinitrobenzoic acid isonicotinamide 3-aminobenzoic acid |
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Formula | C20 H17 N5 O9 |
Calculated formula | C20 H17 N5 O9 |
SMILES | OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C(N)c1ccncc1.OC(=O)c1cc(N)ccc1 |
Title of publication | Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals |
Authors of publication | Seaton, Colin C. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 26 |
Pages of publication | 5878 |
a | 7.0678 ± 0.0004 Å |
b | 8.8189 ± 0.0005 Å |
c | 16.2172 ± 0.0009 Å |
α | 93.761 ± 0.005° |
β | 90.458 ± 0.005° |
γ | 95.498 ± 0.005° |
Cell volume | 1003.9 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0843 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Weighted residual factors for all reflections included in the refinement | 0.0634 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.781 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7215668.html
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