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Information card for entry 7216107
Preview
| Coordinates | 7216107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate |
|---|---|
| Chemical name | 9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate |
| Formula | C26 H23 N O3 |
| Calculated formula | C26 H23 N O3 |
| SMILES | OC1(c2c(Oc3c1cccc3)cccc2)c1cc(OC)ccc1.Nc1ccccc1 |
| Title of publication | Inclusion compounds of isomeric xanthenol hosts with aniline |
| Authors of publication | Jacobs, Ayesha; Nassimbeni, Luigi R.; Taljaard, Jana H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 120 |
| Pages of publication | 731 |
| a | 13.501 ± 0.003 Å |
| b | 8.8328 ± 0.0018 Å |
| c | 17.207 ± 0.003 Å |
| α | 90° |
| β | 99.32 ± 0.03° |
| γ | 90° |
| Cell volume | 2024.9 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7216107.cif |
| 180492 | 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 7/21/61. |
7216107.cif |
| 114346 | 2014-05-23 | cif/ Adding structures of 7216106, 7216107 via cif-deposit CGI script. |
7216107.cif |
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Users of the data should acknowledge the original authors of the
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