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Information card for entry 7206424
Preview
| Coordinates | 7206424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H40 N4 O4 |
|---|---|
| Calculated formula | C21 H40 N4 O4 |
| SMILES | c1ncnc(n1)N.OC(=O)CCCCCCCC.OC(=O)CCCCCCCC |
| Title of publication | Engineering homologous molecular organization in 2D and 3D. Cocrystallization of aminoazines and alkanecarboxylic acids |
| Authors of publication | Duong, Adam; Maris, Thierry; Wuest, James D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 18 |
| Pages of publication | 5571 |
| a | 5.2387 ± 0.0008 Å |
| b | 7.0211 ± 0.0011 Å |
| c | 33.169 ± 0.006 Å |
| α | 90.775 ± 0.017° |
| β | 92.741 ± 0.012° |
| γ | 101.073 ± 0.008° |
| Cell volume | 1195.6 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1229 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.2076 |
| Weighted residual factors for all reflections included in the refinement | 0.2417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206424.cif |
| 180395 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206424.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206424.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206424.cif |
| 27365 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206424, 7206425, 7206426 via cif-deposit CGI script. |
7206424.cif |
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Users of the data should acknowledge the original authors of the
structural data.