Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150664
Preview
| Coordinates | 7150664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cucurbit[8]uril |
|---|---|
| Formula | C66 H60.8 N32 O20.4 |
| Calculated formula | C66 H60.8 N32 O20.4 |
| Title of publication | Inclusion complexes of coumarin in cucurbiturils |
| Authors of publication | Wang, Ruibing; Bardelang, David; Waite, Mélanie; Udachin, Konstantin A.; Leek, Donald M.; Yu, Kui; Ratcliffe, Christopher I.; Ripmeester, John A. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 11 |
| Pages of publication | 2435 - 2439 |
| a | 28.3633 ± 0.0009 Å |
| b | 28.3633 ± 0.0009 Å |
| c | 21.8616 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 17587.1 ± 1.5 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2292 |
| Weighted residual factors for all reflections included in the refinement | 0.2368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.507 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7150664.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150664.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150664.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150664.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150664.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.