Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7108936
Preview
| Coordinates | 7108936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N5 O2 |
|---|---|
| Calculated formula | C17 H13 N5 O2 |
| SMILES | O=C(Nc1nc(NC(=O)c2ccncc2)ccc1)c1ccncc1 |
| 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 | 17.1841 ± 0.0009 Å |
| b | 12.4648 ± 0.0007 Å |
| c | 6.7661 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1449.27 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210827 (current) | 2018-09-11 | cif/7/ Updating bibliography in entries 7108936-7108937, 7112383-7112384. Marking entries 7112383-7112384 as duplicates of entries 7108936-7108937. |
7108936.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. |
7108936.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108936.cif |
| 74201 | 2013-02-22 | cif/ Adding structures of 7108936, 7108937 via cif-deposit CGI script. |
7108936.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.