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Information card for entry 7213188
Preview
| Coordinates | 7213188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | none |
|---|---|
| Chemical name | N,N'-bis(9-phenyl-9-xanthenyl)-ethylenediamine.tetrahydrofuran inclusion complex |
| Formula | C44 H40 N2 O3 |
| Calculated formula | C44 H40 N2 O3 |
| SMILES | c1cccc2C(c3ccccc3Oc12)(NCCNC1(c2ccccc2Oc2ccccc12)c1ccccc1)c1ccccc1.O1CCCC1 |
| Title of publication | Synthesis of N,N′-bis(9-phenylxanthen-9-yl)ethylenediamine and an investigation of its host–guest inclusion potential |
| Authors of publication | Barton, Benita; Caira, Mino R.; McCleland, Cedric W.; Taljaard, Benjamin |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 4 |
| Pages of publication | 865 |
| a | 9.525 ± 0.002 Å |
| b | 14.705 ± 0.003 Å |
| c | 24.448 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3424.3 ± 1.2 Å3 |
| Cell temperature | 243 ± 1 K |
| Ambient diffraction temperature | 243 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1599 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71069 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. |
7213188.cif |
| 180462 | 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 7/21/31. |
7213188.cif |
| 95865 | 2014-01-28 | cif/ Adding structures of 7213188 via cif-deposit CGI script. |
7213188.cif |
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Users of the data should acknowledge the original authors of the
structural data.