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Information card for entry 7242127
Preview
| Coordinates | 7242127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H80 O8 |
|---|---|
| Calculated formula | C56 H80 O8 |
| Title of publication | Conformational switch in the crystal states of a calix[4]arene |
| Authors of publication | Mirzaei, Saber; Lindeman, Sergey V.; Wang, Denan; Mirzaei, M. Saeed; Timerghazin, Qadir K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 9 |
| Pages of publication | 1906 - 1911 |
| a | 12.6612 ± 0.0004 Å |
| b | 14.1198 ± 0.0003 Å |
| c | 15.7544 ± 0.0004 Å |
| α | 104.714 ± 0.002° |
| β | 96.728 ± 0.002° |
| γ | 99.499 ± 0.002° |
| Cell volume | 2649.14 ± 0.13 Å3 |
| Cell temperature | 250 ± 0.14 K |
| Ambient diffraction temperature | 250 ± 0.14 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.246 |
| Weighted residual factors for all reflections included in the refinement | 0.2636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242127.cif |
| 263728 | 2021-04-05 | cif/ Updating files of 7242124, 7242125, 7242126, 7242127 Original log message: Adding full bibliography for 7242124--7242127.cif. |
7242127.cif |
| 261064 | 2021-01-20 | cif/ Adding structures of 7242124, 7242125, 7242126, 7242127 via cif-deposit CGI script. |
7242127.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.