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Information card for entry 7219478
Preview
| Coordinates | 7219478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H44 N4 O9.5 |
|---|---|
| Calculated formula | C43 H44 N4 O9.5 |
| 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 | 9.9019 ± 0.0012 Å |
| b | 14.5729 ± 0.0018 Å |
| c | 27.372 ± 0.003 Å |
| α | 94.424 ± 0.002° |
| β | 97.048 ± 0.002° |
| γ | 100.801 ± 0.002° |
| Cell volume | 3830.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
7219478.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7219478.cif |
| 133224 | 2015-03-06 | cif/ Updating files of 7219475, 7219476, 7219477, 7219478, 7219479 Original log message: Adding full bibliography for 7219475--7219479.cif. |
7219478.cif |
| 130904 | 2015-02-04 | cif/ Adding structures of 7219475, 7219476, 7219477, 7219478, 7219479 via cif-deposit CGI script. |
7219478.cif |
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Users of the data should acknowledge the original authors of the
structural data.