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Information card for entry 4026976
Preview
| Coordinates | 4026976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C37 H17 Cl3 F10 N6 O12 |
|---|---|
| Calculated formula | C37 H17 Cl3 F10 N6 O12 |
| SMILES | ClC(Cl)Cl.Fc1c(Oc2c3Oc4nc(OC)nc(Oc5c(Oc6c(F)c(F)c(F)c(F)c6F)c(Oc6nc(OC)nc(Oc2cc(c3)C(=O)OC)n6)cc(c5)C(=O)OC)n4)c(F)c(F)c(F)c1F |
| Title of publication | Synthesis and Structure of Oxacalix[2]arene[2]triazines of an Expanded π-Electron-Deficient Cavity and Their Interactions with Anions |
| Authors of publication | Sen Li; Shi-Xin Fa; Qi-Qiang Wang; De-Xian Wang; Mei-Xiang Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1860 - 1867 |
| a | 32.062 ± 0.009 Å |
| b | 12.597 ± 0.003 Å |
| c | 26.339 ± 0.008 Å |
| α | 90° |
| β | 125.74 ± 0.003° |
| γ | 90° |
| Cell volume | 8635 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1177 |
| Residual factor for significantly intense reflections | 0.0962 |
| Weighted residual factors for significantly intense reflections | 0.2557 |
| Weighted residual factors for all reflections included in the refinement | 0.2684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.611 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026976.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. |
4026976.cif |
| 178448 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026976.cif |
| 81041 | 2013-04-13 | cif/ Adding structures of 4026976 via cif-deposit CGI script. |
4026976.cif |
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Users of the data should acknowledge the original authors of the
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