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Information card for entry 4502277
Preview
| Coordinates | 4502277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C45 H60 N6 O9 |
|---|---|
| Calculated formula | C45 H60 N6 O9 |
| SMILES | O(c1cc2Cc3c(Cc4c(Cc2cc1OC)cc(OCc1nccn1C)c(OC)c4)cc(OCc1nccn1C)c(OC)c3)Cc1nccn1C.OCC.OCC.OCC |
| Title of publication | Crystalline Self-Assembly of a Bowl-Like Cyclotriguaiacylene Derivative with Alcohol/Phenols by Hydrogen Bonding and C−H···π Interactions: The Self-Inclusion Extended Organic Frameworks |
| Authors of publication | Shi, Yan-Yan; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 314 |
| a | 12.12 ± 0.002 Å |
| b | 12.459 ± 0.003 Å |
| c | 15.197 ± 0.003 Å |
| α | 81.08 ± 0.03° |
| β | 76.63 ± 0.03° |
| γ | 80.09 ± 0.03° |
| Cell volume | 2183.3 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0876 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.1946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4502277.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. |
4502277.cif |
| 179553 | 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 4/50/22. |
4502277.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502277.cif |
| 36329 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502277 via cif-deposit CGI script. |
4502277.cif |
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Users of the data should acknowledge the original authors of the
structural data.