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Information card for entry 4022564
Preview
| Coordinates | 4022564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H70 N4 O10 |
|---|---|
| Calculated formula | C74 H70 N4 O10 |
| SMILES | Oc1c2cc(c(O)c1)C(CC)c1c(O)cc(O)c(c1)C(CC)c1c(O)cc(O)c(c1)C(CC)c1c(O)cc(O)c(c1)C2CC.O=C(c1ccccc1)C(=O)c1ccccc1.c1cc(ccn1)/C=C/c1ccncc1.c1cc(ccn1)/C=C/c1ccncc1 |
| Title of publication | Multiple Conformations of Benzil in Resorcinarene-Based Supramolecular Host Matrixes |
| Authors of publication | Bao-Qing Ma; Yuegang Zhang; Philip Coppens |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 9467 - 9472 |
| a | 13.9383 ± 0.0015 Å |
| b | 14.215 ± 0.0013 Å |
| c | 30.064 ± 0.003 Å |
| α | 90° |
| β | 92.134 ± 0.004° |
| γ | 90° |
| Cell volume | 5952.5 ± 1.1 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2797 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1834 |
| Weighted residual factors for all reflections included in the refinement | 0.2625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022564.cif |
| 178404 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25. |
4022564.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022564.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022564.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022564.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022564.cif |
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Users of the data should acknowledge the original authors of the
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