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Information card for entry 1516370
Preview
| Coordinates | 1516370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H26 N4 O6 |
|---|---|
| Calculated formula | C16 H26 N4 O6 |
| SMILES | N(c1c(N(=O)=O)cc(c(NCCCCCO)c1)N(=O)=O)CCCCCO |
| 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 | 4.7244 ± 0.0002 Å |
| b | 12.1071 ± 0.0004 Å |
| c | 15.6874 ± 0.0005 Å |
| α | 84.553 ± 0.002° |
| β | 87.211 ± 0.002° |
| γ | 88.585 ± 0.002° |
| Cell volume | 892.01 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516370.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. |
1516370.cif |
| 114817 | 2014-05-29 | cif/ Adding structures of 1516370 via cif-deposit CGI script. |
1516370.cif |
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Users of the data should acknowledge the original authors of the
structural data.