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Information card for entry 7217327
Preview
| Coordinates | 7217327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H11 N9 O9 |
|---|---|
| Calculated formula | C10 H11 N9 O9 |
| SMILES | c1n(cc[nH+]1)c1cc(ncn1)n1c[nH+]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)O |
| Title of publication | Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions |
| Authors of publication | Orvay, Francisca; Bauzá, Antonio; Barceló-Oliver, Miquel; García-Raso, Angel; Fiol, Joan J.; Costa, Antoni; Molins, Elies; Mata, Ignasi; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 38 |
| Pages of publication | 9043 |
| a | 9.5097 ± 0.0019 Å |
| b | 11.521 ± 0.003 Å |
| c | 14.622 ± 0.003 Å |
| α | 90° |
| β | 92.794 ± 0.017° |
| γ | 90° |
| Cell volume | 1600.1 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.1031 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217327.cif |
| 180504 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/73. |
7217327.cif |
| 124674 | 2014-10-06 | cif/ Updating files of 7217324, 7217325, 7217326, 7217327, 7217328 Original log message: Adding full bibliography for 7217324--7217328.cif. |
7217327.cif |
| 121416 | 2014-08-06 | cif/ Adding structures of 7217324, 7217325, 7217326, 7217327, 7217328 via cif-deposit CGI script. |
7217327.cif |
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