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Information card for entry 1543198
Preview
| Coordinates | 1543198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H14 N6 O6 |
|---|---|
| Calculated formula | C26 H14 N6 O6 |
| SMILES | c1cc(ccn1)C(=O)NN1C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)NC(=O)c1ccncc1 |
| Title of publication | First report of charge-transfer induced heat-set hydrogel. Structural insights and remarkable properties. |
| Authors of publication | Bhattacharjee, Subham; Maiti, Bappa; Bhattacharya, Santanu |
| Journal of publication | Nanoscale |
| Year of publication | 2016 |
| Journal volume | 8 |
| Journal issue | 21 |
| Pages of publication | 11224 - 11233 |
| a | 8.1387 ± 0.0007 Å |
| b | 10.1108 ± 0.0009 Å |
| c | 16.5691 ± 0.0015 Å |
| α | 96.538 ± 0.005° |
| β | 97.798 ± 0.005° |
| γ | 107.518 ± 0.005° |
| Cell volume | 1270.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543198.cif |
| 183718 | 2016-06-18 | cif/ Updating files of 1543197, 1543198 Original log message: Adding full bibliography for 1543197--1543198.cif. |
1543198.cif |
| 182353 | 2016-04-28 | cif/ Adding structures of 1543198 via cif-deposit CGI script. |
1543198.cif |
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Users of the data should acknowledge the original authors of the
structural data.