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Information card for entry 8105505
Preview
| Coordinates | 8105505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 N4 O2 |
|---|---|
| Calculated formula | C11 H8 N4 O2 |
| SMILES | Oc1c(/C=N/C(=C(\N)C#N)C#N)ccc(O)c1 |
| Title of publication | Crystal structure of (2Z)-2-amino-3-[(E)-[(2,4-dihydroxyphenyl)methylidene]-amino]but-2-enedinitrile, C11H8N4O2 |
| Authors of publication | Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 6 |
| Pages of publication | 1499 - 1501 |
| a | 6.9017 ± 0.0004 Å |
| b | 6.9496 ± 0.0002 Å |
| c | 11.2372 ± 0.0007 Å |
| α | 88.218 ± 0.004° |
| β | 76.489 ± 0.005° |
| γ | 77.575 ± 0.004° |
| Cell volume | 511.69 ± 0.05 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276236 (current) | 2022-06-24 | cif/ Adding structures of 8105505 via cif-deposit CGI script. |
8105505.cif |
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Users of the data should acknowledge the original authors of the
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