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Information card for entry 7057694
Preview
| Coordinates | 7057694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H52 O4 |
|---|---|
| Calculated formula | C47 H52 O4 |
| Title of publication | meta-Bridged calix[4]arenes with the methylene moiety possessing in/out stereochemistry of substituents |
| Authors of publication | Slavík, P.; Eigner, V.; Lhoták, P. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 20 |
| Pages of publication | 16646 |
| a | 11.9163 ± 0.0003 Å |
| b | 12.3039 ± 0.0003 Å |
| c | 13.9877 ± 0.0003 Å |
| α | 94.268 ± 0.0007° |
| β | 103.037 ± 0.0006° |
| γ | 100.698 ± 0.0006° |
| Cell volume | 1948.71 ± 0.08 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Ambient diffracton pressure | 101 kPa |
| 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for all reflections | 0.0886 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7057694.cif |
| 230354 | 2019-11-17 | cif/ Updating files of 7057693, 7057694, 7057695, 7057696, 7057697 Original log message: Adding full bibliography for 7057693--7057697.cif. |
7057694.cif |
| 210378 | 2018-09-04 | cif/ Adding structures of 7057693, 7057694, 7057695, 7057696, 7057697 via cif-deposit CGI script. |
7057694.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.