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Information card for entry 1520048
Preview
| Coordinates | 1520048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4PAzP.4,6-diCl res 290 |
|---|---|
| Chemical name | 4-pyridylazophenyl 4,6-dichloro-1,3-benzenediol |
| Formula | C28 H22 Cl2 N6 O2 |
| Calculated formula | C28 H22 Cl2 N6 O2 |
| SMILES | Clc1c(O)cc(O)c(Cl)c1.n1ccc(/N=N/c2ccccc2)cc1.n1ccc(/N=N/c2ccccc2)cc1 |
| Title of publication | Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization |
| Authors of publication | Hutchins, Kristin M.; Groeneman, Ryan H.; Reinheimer, Eric W.; Swenson, Dale C.; MacGillivray, Leonard R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4717 |
| a | 14.4 ± 0.006 Å |
| b | 19.51 ± 0.008 Å |
| c | 9.757 ± 0.004 Å |
| α | 90° |
| β | 95.784 ± 0.015° |
| γ | 90° |
| Cell volume | 2727.2 ± 1.9 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520048.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1520048.cif |
| 153087 | 2015-08-08 | cif/ Updating files of 1520043, 1520044, 1520045, 1520046, 1520047, 1520048, 1520049, 1520050, 1520051, 1520052 Original log message: Adding full bibliography for 1520043--1520052.cif. |
1520048.cif |
| 137452 | 2015-05-28 | cif/ Adding structures of 1520043, 1520044, 1520045, 1520046, 1520047, 1520048, 1520049, 1520050, 1520051, 1520052 via cif-deposit CGI script. |
1520048.cif |
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Users of the data should acknowledge the original authors of the
structural data.