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Information card for entry 7219476
Preview
| Coordinates | 7219476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H40 Cl2 N4 O8 |
|---|---|
| Calculated formula | C41 H40 Cl2 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 | 11.2616 ± 0.0007 Å |
| b | 12.427 ± 0.0008 Å |
| c | 15.9572 ± 0.001 Å |
| α | 68.17 ± 0.001° |
| β | 74.522 ± 0.001° |
| γ | 65.9 ± 0.001° |
| Cell volume | 1874.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1803 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
7219476.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. |
7219476.cif |
| 133224 | 2015-03-06 | cif/ Updating files of 7219475, 7219476, 7219477, 7219478, 7219479 Original log message: Adding full bibliography for 7219475--7219479.cif. |
7219476.cif |
| 130904 | 2015-02-04 | cif/ Adding structures of 7219475, 7219476, 7219477, 7219478, 7219479 via cif-deposit CGI script. |
7219476.cif |
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Users of the data should acknowledge the original authors of the
structural data.