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Information card for entry 4120703
Preview
| Coordinates | 4120703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 N3 O2 |
|---|---|
| Calculated formula | C13 H19 N3 O2 |
| Title of publication | Self-association and nitroaromatic-induced deaggregation of pyrene substituted pyridine amides. |
| Authors of publication | Kim, Sung Kuk; Lim, Jong Min; Pradhan, Tuhin; Jung, Hyo Sung; Lynch, Vincent M.; Kim, Jong Seung; Kim, Dongho; Sessler, Jonathan L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 1 |
| Pages of publication | 495 - 505 |
| a | 17.919 ± 0.002 Å |
| b | 15.3943 ± 0.0015 Å |
| c | 9.6893 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2672.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1167 |
| Residual factor for significantly intense reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.1839 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120703.cif |
| 178984 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07. |
4120703.cif |
| 106681 | 2014-03-15 | cif/ Adding structures of 4120703 via cif-deposit CGI script. |
4120703.cif |
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Users of the data should acknowledge the original authors of the
structural data.