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Information card for entry 7053814
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| Coordinates | 7053814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-(4-methoxyphenyl)-9H-xanthen-9-ol acridine clathrate |
|---|---|
| Formula | C33 H25 N O3 |
| Calculated formula | C33 H25 N O3 |
| SMILES | O1c2c(cccc2)C(O)(c2ccccc12)c1ccc(OC)cc1.n1c2ccccc2cc2ccccc12 |
| Title of publication | Enclathration by a xanthenol host via solid–solid reactions: structures and kinetics |
| Authors of publication | Jacobs, Ayesha; Nassimbeni, Luigi R.; Nohako, Kanyisa L.; Ramon, Gaelle; Taljaard, Jana H. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2009 |
| Journal volume | 33 |
| Journal issue | 9 |
| Pages of publication | 1960 |
| a | 10.607 ± 0.002 Å |
| b | 11.247 ± 0.002 Å |
| c | 11.967 ± 0.002 Å |
| α | 96.17 ± 0.03° |
| β | 110.43 ± 0.03° |
| γ | 111.08 ± 0.03° |
| Cell volume | 1203.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053814.cif |
| 180092 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/38. |
7053814.cif |
| 96644 | 2014-01-29 | cif/ Adding structures of 7053814, 7053815, 7053816, 7053817 via cif-deposit CGI script. |
7053814.cif |
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Users of the data should acknowledge the original authors of the
structural data.