Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529473
Preview
| Coordinates | 1529473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H29 N5 O4 |
|---|---|
| Calculated formula | C28 H29 N5 O4 |
| SMILES | O(c1c(OCC(c2[nH]ccc2)(c2[nH]ccc2)C)cc(cc1)N(=O)=O)CC(c1[nH]ccc1)(c1[nH]ccc1)C |
| Title of publication | Calix[4]pyrroles with Shortest Possible Strap: Exclusively Selective toward Fluoride Ion. |
| Authors of publication | Samanta, Ritwik; Kumar, B. Sathish; Panda, Pradeepta K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4140 - 4143 |
| a | 7.7823 ± 0.0008 Å |
| b | 10.8987 ± 0.0012 Å |
| c | 15.2414 ± 0.0018 Å |
| α | 72.781 ± 0.01° |
| β | 83.016 ± 0.009° |
| γ | 85.094 ± 0.009° |
| Cell volume | 1224 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1535 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529473.cif |
| 154791 | 2015-09-06 | cif/ Updating files of 1529473 Original log message: Adding full bibliography for 1529473.cif. |
1529473.cif |
| 153741 | 2015-08-28 | cif/ Adding structures of 1529473 via cif-deposit CGI script. |
1529473.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.