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Information card for entry 2021053
Preview
| Coordinates | 2021053.cif |
|---|---|
| Structure factors | 2021053.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,5-Bis(dibenzylamino)-3,6-dichloro-<i>p</i>-hydroquinone |
|---|---|
| Chemical name | 2,5-Bis(dibenzylamino)-3,6-dichlorobenzene-1,4-diol |
| Formula | C34 H30 Cl2 N2 O2 |
| Calculated formula | C34 H30 Cl2 N2 O2 |
| SMILES | Clc1c(N(Cc2ccccc2)Cc2ccccc2)c(O)c(Cl)c(N(Cc2ccccc2)Cc2ccccc2)c1O |
| Title of publication | Two polymorphs of 2,5-dichloro-3,6-bis(dibenzylamino)-<i>p</i>-hydroquinone with flexible dibenzylamino groups |
| Authors of publication | Shin, In-Sub; Shimada, Yuta; Horiguchi-Babamoto, Emi; Matsumoto, Shinya |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 9.67404 ± 0.00018 Å |
| b | 10.9707 ± 0.0002 Å |
| c | 13.5552 ± 0.0003 Å |
| α | 90° |
| β | 94.738 ± 0.0007° |
| γ | 90° |
| Cell volume | 1433.71 ± 0.05 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| 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 | 0.0504 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021053.cif 2021053.hkl |
| 206859 | 2018-03-09 | cif/ hkl/ Adding structures of 2021053, 2021054 via cif-deposit CGI script. |
2021053.cif 2021053.hkl |
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Users of the data should acknowledge the original authors of the
structural data.