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Information card for entry 7216389
Preview
| Coordinates | 7216389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H16 N4 O2 |
|---|---|
| Calculated formula | C8 H16 N4 O2 |
| SMILES | N1[C@H]2COCCN2N[C@@H]2COCCN12 |
| Title of publication | Weak hydrogen and dihydrogen bonds instead of strong N–H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis |
| Authors of publication | Owczarek, Magdalena; Majerz, Irena; Jakubas, Ryszard |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 33 |
| Pages of publication | 7638 |
| a | 9.789 ± 0.005 Å |
| b | 6.441 ± 0.003 Å |
| c | 7.862 ± 0.004 Å |
| α | 90° |
| β | 112.18 ± 0.05° |
| γ | 90° |
| Cell volume | 459 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| 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. |
7216389.cif |
| 180494 | 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 7/21/63. |
7216389.cif |
| 121617 | 2014-08-08 | cif/ Updating files of 7216388, 7216389 Original log message: Adding full bibliography for 7216388--7216389.cif. |
7216389.cif |
| 115620 | 2014-06-05 | cif/ Adding structures of 7216388, 7216389 via cif-deposit CGI script. |
7216389.cif |
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