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Information card for entry 1556445
Preview
| Coordinates | 1556445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H9 I N4 O5 |
|---|---|
| Calculated formula | C16 H9 I N4 O5 |
| SMILES | IC#Cc1cc(N(=O)=O)cc(N(=O)=O)c1.o1c(c2cncnc2)ccc1 |
| Title of publication | A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors |
| Authors of publication | Hardin, A.E.S.; Ellington, T.L.; Nguyen, S.T.; Rheingold, A.L.; Tschumper, G.S.; Watkins, D.L.; Hammer, N.I. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 119 |
| a | 6.9398 ± 0.001 Å |
| b | 16.126 ± 0.002 Å |
| c | 18.517 ± 0.003 Å |
| α | 79.34 ± 0.004° |
| β | 80.01 ± 0.004° |
| γ | 89.242 ± 0.004° |
| Cell volume | 2005.2 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556445.cif |
| 244942 | 2019-12-06 | cif/ Adding structures of 1556445 via cif-deposit CGI script. |
1556445.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.