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Information card for entry 7216287
Preview
| Coordinates | 7216287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H90 N2 O6 |
|---|---|
| Calculated formula | C70 H90 N2 O6 |
| Title of publication | Polymorphism and pseudopolymorphism in calixarenes: acetonitrile clathrates of p-But-calix[n]arenes (n = 6 and 8) |
| Authors of publication | Dale, Sophie H.; Elsegood, Mark R. J.; Redshaw, Carl |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 65 |
| Pages of publication | 368 |
| a | 13.938 ± 0.0009 Å |
| b | 16.9178 ± 0.0011 Å |
| c | 27.9606 ± 0.0018 Å |
| α | 90° |
| β | 99.621 ± 0.002° |
| γ | 90° |
| Cell volume | 6500.4 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.156 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216287.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216287.cif |
| 115352 | 2014-06-03 | cif/ Adding structures of 7216286, 7216287, 7216288, 7216289 via cif-deposit CGI script. |
7216287.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.