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Information card for entry 7231932
Preview
| Coordinates | 7231932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H52 O12 |
|---|---|
| Calculated formula | C45 H52 O12 |
| Title of publication | Assembly of calix[4]arene carboxylic acid derivatives by hydrogen bonding |
| Authors of publication | Xiao, Zufeng; Yang, Weiping; Yan, Fengyi; Ji, Lingbo; Li, Wei; Wang, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 3 |
| Pages of publication | 439 |
| a | 10.6822 ± 0.0018 Å |
| b | 17.951 ± 0.003 Å |
| c | 23.18 ± 0.004 Å |
| α | 90° |
| β | 95.295 ± 0.003° |
| γ | 90° |
| Cell volume | 4425.9 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1457 |
| Residual factor for significantly intense reflections | 0.0975 |
| Weighted residual factors for significantly intense reflections | 0.2736 |
| Weighted residual factors for all reflections included in the refinement | 0.3252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231932.cif |
| 223738 | 2019-11-07 | cif/ Updating files of 7231928, 7231929, 7231930, 7231931, 7231932, 7231933, 7231934, 7231935 Original log message: Adding full bibliography for 7231928--7231935.cif. |
7231932.cif |
| 212306 | 2018-12-04 | cif/ Adding structures of 7231928, 7231929, 7231930, 7231931, 7231932, 7231933, 7231934, 7231935 via cif-deposit CGI script. |
7231932.cif |
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Users of the data should acknowledge the original authors of the
structural data.