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Information card for entry 1547113
Preview
| Coordinates | 1547113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H60 O20 |
|---|---|
| Calculated formula | C50 H60 O20 |
| SMILES | c12c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)C2 |
| Title of publication | Calix[4, 5]tetrolarenes: A New Family of Macrocycles. |
| Authors of publication | Zafrani, Yossi; Cohen, Yoram |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3719 - 3722 |
| a | 11.9227 ± 0.0017 Å |
| b | 12.587 ± 0.002 Å |
| c | 17.743 ± 0.002 Å |
| α | 104.756 ± 0.004° |
| β | 102.056 ± 0.004° |
| γ | 106.028 ± 0.004° |
| Cell volume | 2360.5 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.1164 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1661 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547113.cif |
| 200631 | 2017-09-12 | cif/ Adding structures of 1547113 via cif-deposit CGI script. |
1547113.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.