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Information card for entry 1516163
Preview
| Coordinates | 1516163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H10 Br2 F8 N4 |
|---|---|
| Calculated formula | C24 H10 Br2 F8 N4 |
| SMILES | n1ccc(cc1)/C=C/c1ccncc1.Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)Br)c(F)c(c(c1F)Br)F |
| Title of publication | Photo-mechanical azobenzene cocrystals and in situ X-ray diffraction monitoring of their optically-induced crystal-to-crystal isomerisation |
| Authors of publication | Bushuyev, Oleksandr S.; Corkery, T. Christopher; Barrett, Christopher J.; Friščić, Tomislav |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 3158 |
| a | 6.0828 ± 0.0011 Å |
| b | 8.3133 ± 0.0015 Å |
| c | 12.157 ± 0.002 Å |
| α | 70.137 ± 0.002° |
| β | 84.722 ± 0.002° |
| γ | 79.999 ± 0.002° |
| Cell volume | 569.04 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1516163.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. |
1516163.cif |
| 119385 | 2014-07-07 | cif/ Updating files of 1516158, 1516159, 1516160, 1516161, 1516162, 1516163, 1516164, 1516165, 1516166, 1516167 Original log message: Adding full bibliography for 1516158--1516167.cif. |
1516163.cif |
| 114031 | 2014-05-21 | cif/ Adding structures of 1516158, 1516159, 1516160, 1516161, 1516162, 1516163, 1516164, 1516165, 1516166, 1516167 via cif-deposit CGI script. |
1516163.cif |
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Users of the data should acknowledge the original authors of the
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