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Information card for entry 7119385
Preview
| Coordinates | 7119385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 N2 O3 |
|---|---|
| Calculated formula | C23 H20 N2 O3 |
| SMILES | O(c1cc2c(C(c3c4c([nH]c3)ccc(OC)c4)c3occc3)[nH]cc2cc1)C |
| Title of publication | Tetranuclear Zn/4f coordination clusters as highly efficient catalysts for Friedel-Crafts alkylation |
| Authors of publication | Griffiths, Kieran; Kumar, Prashant; Akien, Geoffrey R.; Chilton, Nicholas F.; Abdul-Sada, Alaa; Tizzard, Graham J.; Coles, Simon J.; Kostakis, George E. |
| Journal of publication | Chemical Communications |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 50 |
| Pages of publication | 7866 - 7869 |
| a | 8.8491 ± 0.0005 Å |
| b | 10.6531 ± 0.0007 Å |
| c | 20.9154 ± 0.0013 Å |
| α | 90° |
| β | 96.794 ± 0.006° |
| γ | 90° |
| Cell volume | 1957.9 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.2212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119385.cif |
| 209431 | 2018-08-07 | cif/7/11/93/ Updating bibliography in entries 7119379-7119386. |
7119385.cif |
| 190053 | 2017-01-08 | cif/ Adding structures of 7119379, 7119380, 7119381, 7119382, 7119383, 7119384, 7119385, 7119386 via cif-deposit CGI script. |
7119385.cif |
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Users of the data should acknowledge the original authors of the
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