Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511014
Preview
| Coordinates | 4511014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C114 H165 N12 O28.5 |
|---|---|
| Calculated formula | C114 H165 N12 O28.5 |
| Title of publication | Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes |
| Authors of publication | White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3472 |
| a | 10.911 ± 0.0002 Å |
| b | 34.4444 ± 0.0004 Å |
| c | 16.7589 ± 0.0003 Å |
| α | 90° |
| β | 95.8673 ± 0.0018° |
| γ | 90° |
| Cell volume | 6265.38 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections | 0.2394 |
| Weighted residual factors for significantly intense reflections | 0.2169 |
| Weighted residual factors for all reflections included in the refinement | 0.2388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0478 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4511014.cif |
| 179657 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511014.cif |
| 119045 | 2014-07-05 | cif/ Updating files of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 Original log message: Adding full bibliography for 4511009--4511017.cif. |
4511014.cif |
| 114530 | 2014-05-25 | cif/ Adding structures of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 via cif-deposit CGI script. |
4511014.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.