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Information card for entry 7108937
Preview
| Coordinates | 7108937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N5 O2 |
|---|---|
| Calculated formula | C17 H13 N5 O2 |
| SMILES | O=C(Nc1nc(NC(=O)c2cccnc2)ccc1)c1cnccc1 |
| Title of publication | Fluorescent hydrogels formed by CH-π and π-π interactions as the main driving forces: an approach toward understanding the relationship between fluorescence and structure |
| Authors of publication | Ahn, Jinho; Park, Sunhong; Lee, Ji Ha; Jung, Sung Ho; Moon, Seung-Jin; Jung, Jong Hwa |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 21 |
| Pages of publication | 2109 - 2111 |
| a | 8.3304 ± 0.0006 Å |
| b | 16.7637 ± 0.0012 Å |
| c | 20.9646 ± 0.0015 Å |
| α | 90° |
| β | 92.043 ± 0.004° |
| γ | 90° |
| Cell volume | 2925.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1072 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108937.cif |
| 210827 | 2018-09-11 | cif/7/ Updating bibliography in entries 7108936-7108937, 7112383-7112384. Marking entries 7112383-7112384 as duplicates of entries 7108936-7108937. |
7108937.cif |
| 180193 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/89. |
7108937.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108937.cif |
| 117079 | 2014-06-14 | cif/7 Adjusting Z value and formulae for several entries |
7108937.cif |
| 74201 | 2013-02-22 | cif/ Adding structures of 7108936, 7108937 via cif-deposit CGI script. |
7108937.cif |
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Users of the data should acknowledge the original authors of the
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