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Information card for entry 1529082
Preview
| Coordinates | 1529082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H69 N7 O6 |
|---|---|
| Calculated formula | C63 H69 N7 O6 |
| Title of publication | A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests |
| Authors of publication | Sanna, Elena; Escudero-Adán, Eduardo C.; Bauzá, Antonio; Ballester, Pablo; Frontera, Antonio; Rotger, Carmen; Costa, Antonio |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5466 |
| a | 34.875 ± 0.004 Å |
| b | 5.794 ± 0.0006 Å |
| c | 28.028 ± 0.003 Å |
| α | 90° |
| β | 98.453 ± 0.002° |
| γ | 90° |
| Cell volume | 5602 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1765 |
| Weighted residual factors for all reflections included in the refinement | 0.1876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529082.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529082.cif |
| 170942 | 2015-12-09 | cif/ Updating files of 1529078, 1529079, 1529080, 1529081, 1529082, 1529083, 1529084, 1529085, 1529086, 1529087 Original log message: Adding full bibliography for 1529078--1529087.cif. |
1529082.cif |
| 152060 | 2015-07-15 | cif/ Adding structures of 1529078, 1529079, 1529080, 1529081, 1529082, 1529083, 1529084, 1529085, 1529086, 1529087 via cif-deposit CGI script. |
1529082.cif |
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Users of the data should acknowledge the original authors of the
structural data.