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Information card for entry 2241645
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| Coordinates | 2241645.cif |
|---|---|
| Structure factors | 2241645.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Aminoisophthalic acid‒1,2-bis(pyridin-4-yl)ethene (1/1) |
|---|---|
| Formula | C20 H17 N3 O4 |
| Calculated formula | C20 H17 N3 O4 |
| Title of publication | Crystal structure of the co-crystal of 5-aminoisophthalic acid and 1,2-bis(pyridin-4-yl)ethene |
| Authors of publication | McGuire, Scott C.; Travis, Steven C.; Tuohey, Daniel W.; Deering, Thomas J.; Martin, Bob; Cox, Jordan M.; Benedict, Jason B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 639 - 642 |
| a | 10.1614 ± 0.001 Å |
| b | 12.0782 ± 0.0012 Å |
| c | 14.0537 ± 0.0014 Å |
| α | 90° |
| β | 95.027 ± 0.002° |
| γ | 90° |
| Cell volume | 1718.2 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181996 (current) | 2016-04-09 | cif/ hkl/ Adding structures of 2241645 via cif-deposit CGI script. |
2241645.cif 2241645.hkl |
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Users of the data should acknowledge the original authors of the
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