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Information card for entry 7219408
Preview
| Coordinates | 7219408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N4 O2 |
|---|---|
| Calculated formula | C17 H18 N4 O2 |
| SMILES | c1(c(c(ccc1)C)C)N/N=C\1C(=C(C(=O)N(C1=O)CC)C#N)C |
| Title of publication | A rare case of a dye co-crystal showing better dyeing performance |
| Authors of publication | Qian, Hui-Fen; Wang, Yin-Ge; Geng, Jiao; Huang, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2083 |
| a | 8.0716 ± 0.0009 Å |
| b | 9.9236 ± 0.0012 Å |
| c | 11.1322 ± 0.0013 Å |
| α | 65.872 ± 0.001° |
| β | 80.149 ± 0.002° |
| γ | 74.023 ± 0.002° |
| Cell volume | 780.6 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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. |
7219408.cif |
| 180525 | 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 7/21/94. |
7219408.cif |
| 133180 | 2015-03-06 | cif/ Updating files of 7219407, 7219408, 7219409 Original log message: Adding full bibliography for 7219407--7219409.cif. |
7219408.cif |
| 130152 | 2015-01-28 | cif/ Adding structures of 7219407, 7219408, 7219409 via cif-deposit CGI script. |
7219408.cif |
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Users of the data should acknowledge the original authors of the
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