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Information card for entry 1516369
Preview
| Coordinates | 1516369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 N4 O6 |
|---|---|
| Calculated formula | C10 H14 N4 O6 |
| SMILES | OCCNc1cc(NCCO)c(cc1N(=O)=O)N(=O)=O |
| Title of publication | New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. |
| Authors of publication | Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 42 |
| Pages of publication | 11354 - 11366 |
| a | 10.453 ± 0.005 Å |
| b | 9.464 ± 0.005 Å |
| c | 12.557 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 102.551 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1212.5 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516369.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516369.cif |
| 114816 | 2014-05-29 | cif/ Adding structures of 1516369 via cif-deposit CGI script. |
1516369.cif |
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Users of the data should acknowledge the original authors of the
structural data.