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Information card for entry 4502768
Preview
| Coordinates | 4502768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | FINISHSRKRK792Pic |
|---|---|
| Formula | C57 H56 N4 O10 |
| Calculated formula | C57 H56 N4 O10 |
| SMILES | Oc1c2cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc(c1O)Cc1cccc(c1OC)C2)C(=O)O)C(=O)O)C(=O)O.n1ccccc1C.n1ccccc1C.n1ccccc1C.n1ccccc1C |
| Title of publication | Pyridine Directed Assembly of Di-O-Alkyl-tris-p-Carboxylatocalix[4]arenes |
| Authors of publication | Kennedy, Stuart; Dodgson, India E.; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 688 |
| a | 11.937 ± 0.003 Å |
| b | 14.598 ± 0.004 Å |
| c | 15.987 ± 0.005 Å |
| α | 74.45 ± 0.004° |
| β | 74.169 ± 0.004° |
| γ | 81.683 ± 0.004° |
| Cell volume | 2574.4 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1423 |
| Residual factor for significantly intense reflections | 0.1019 |
| Weighted residual factors for significantly intense reflections | 0.2832 |
| Weighted residual factors for all reflections included in the refinement | 0.3194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502768.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502768.cif |
| 179558 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502768.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502768.cif |
| 37754 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502767, 4502768, 4502769, 4502770, 4502771, 4502772, 4502773, 4502774 via cif-deposit CGI script. |
4502768.cif |
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Users of the data should acknowledge the original authors of the
structural data.