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Information card for entry 7053257
Preview
| Coordinates | 7053257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4-di(bis(4'-hydroxyphenyl)methyl)benzene ethylacetate solvate |
|---|---|
| Chemical name | 1,4-di[bis(4'-hydroxyphenyl)methyl]benzene ethylacetate solvate |
| Formula | C40 H42 O8 |
| Calculated formula | C40 H42 O8 |
| SMILES | c1(ccc(cc1)C(c1ccc(O)cc1)c1ccc(C(c2ccc(cc2)O)c2ccc(O)cc2)cc1)O.CCOC(=O)C.O(CC)C(=O)C |
| Title of publication | Supramolecular networks of a H-shaped aromatic phenol host |
| Authors of publication | Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 4 |
| Pages of publication | 623 |
| a | 7.3791 ± 0.0005 Å |
| b | 10.4359 ± 0.0008 Å |
| c | 11.3692 ± 0.0008 Å |
| α | 93.357 ± 0.001° |
| β | 95.241 ± 0.001° |
| γ | 100.824 ± 0.001° |
| Cell volume | 853.77 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
7053257.cif |
| 180086 | 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 7/05/32. |
7053257.cif |
| 92970 | 2014-01-12 | cif/ Adding structures of 7053253, 7053254, 7053255, 7053256, 7053257, 7053258, 7053259, 7053260, 7053261, 7053262, 7053263, 7053264, 7053265, 7053266, 7053267 via cif-deposit CGI script. |
7053257.cif |
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Users of the data should acknowledge the original authors of the
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