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Information card for entry 1520045
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Coordinates | 1520045.cif |
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Original paper (by DOI) | HTML |
Common name | 4PAzP.4,6-diCl res 170 |
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Chemical name | 4-pyridylazophenyl 4,6-dichloro-1,3-benzenediol |
Formula | C28 H22 Cl2 N6 O2 |
Calculated formula | C28 H22 Cl2 N6 O2 |
SMILES | n1ccc(N=Nc2ccccc2)cc1.n1ccc(N=Nc2ccccc2)cc1.Clc1c(O)cc(O)c(Cl)c1 |
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 | 15.6181 ± 0.0016 Å |
b | 15.7722 ± 0.0016 Å |
c | 10.6301 ± 0.0011 Å |
α | 90° |
β | 95.137 ± 0.005° |
γ | 90° |
Cell volume | 2608 ± 0.5 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 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 | 0.0649 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.0967 |
Weighted residual factors for all reflections included in the refinement | 0.108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1520045.html
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