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Information card for entry 4502759
Preview
| Coordinates | 4502759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | SRKRK36PY |
|---|---|
| Formula | C55 H55 N3 O12 |
| Calculated formula | C55 H55 N3 O12 |
| SMILES | O(c1c2cc(cc1Cc1cc(cc(c1OCC)Cc1cc(cc(c1OCC)Cc1cc(cc(c1OCC)C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CC.n1ccccc1.n1ccccc1.n1ccccc1 |
| Title of publication | Pyridine Directed Assembly of Tetra-O-Alkylp-Carboxylatocalix[4]arenes |
| Authors of publication | Kennedy, Stuart; 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 | 679 |
| a | 47.057 ± 0.01 Å |
| b | 10.814 ± 0.002 Å |
| c | 19.964 ± 0.004 Å |
| α | 90° |
| β | 96.463 ± 0.006° |
| γ | 90° |
| Cell volume | 10095 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1979 |
| Residual factor for significantly intense reflections | 0.1053 |
| Weighted residual factors for significantly intense reflections | 0.2881 |
| Weighted residual factors for all reflections included in the refinement | 0.3389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| 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. |
4502759.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. |
4502759.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. |
4502759.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502759.cif |
| 37753 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502758, 4502759, 4502760, 4502761, 4502762, 4502763, 4502764, 4502765, 4502766 via cif-deposit CGI script. |
4502759.cif |
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Users of the data should acknowledge the original authors of the
structural data.