Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516544
Preview
| Coordinates | 4516544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H37 Br N O2 |
|---|---|
| Calculated formula | C23 H37 Br N O2 |
| Title of publication | Anion and Cation Effects on Anion-Templated Assembly of Tetrahydroxytriptycene |
| Authors of publication | White, Nicholas G.; MacLachlan, Mark J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5629 |
| a | 15.71 ± 0.004 Å |
| b | 8.607 ± 0.002 Å |
| c | 18.326 ± 0.006 Å |
| α | 90° |
| β | 110.784 ± 0.005° |
| γ | 90° |
| Cell volume | 2316.7 ± 1.1 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516544.cif |
| 231372 | 2019-11-22 | cif/ Adding structures of 4516542, 4516543, 4516544, 4516545, 4516546, 4516547 via cif-deposit CGI script. |
4516544.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.