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Information card for entry 7219475
Preview
| Coordinates | 7219475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H39 Cl3 N4 O8 |
|---|---|
| Calculated formula | C41 H39 Cl3 N4 O8 |
| Title of publication | X-ray studies of conformation: observation of conformational polymorphism of a glycoluril clip |
| Authors of publication | Wang, Jungang; Gao, Yang; Xiang, Jiachen; Wang, Miao; Wu, Anxin |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2245 |
| a | 10.0139 ± 0.0007 Å |
| b | 11.6798 ± 0.0009 Å |
| c | 17.7036 ± 0.0013 Å |
| α | 82.36 ± 0.001° |
| β | 87.038 ± 0.001° |
| γ | 69.44 ± 0.001° |
| Cell volume | 1921.5 ± 0.2 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219475.cif |
| 180525 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94. |
7219475.cif |
| 133224 | 2015-03-06 | cif/ Updating files of 7219475, 7219476, 7219477, 7219478, 7219479 Original log message: Adding full bibliography for 7219475--7219479.cif. |
7219475.cif |
| 130904 | 2015-02-04 | cif/ Adding structures of 7219475, 7219476, 7219477, 7219478, 7219479 via cif-deposit CGI script. |
7219475.cif |
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Users of the data should acknowledge the original authors of the
structural data.