Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503579
Preview
| Coordinates | 4503579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H72 Br2 N28 O20 |
|---|---|
| Calculated formula | C50 H72 Br2 N28 O20 |
| Title of publication | Pseudopolyrotaxanes of Cucurbit[6]uril: A Novel Three-Dimensional Network Self-Assembled by (H2O)3Clusters and Br−(H2O)3Anion Clusters |
| Authors of publication | Sun, Xuzhuo; Li, Bo; Zhou, Qiongbo; Zhang, Haibo; Cheng, Gongzhen; Zhou, Xiaohai |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 2970 |
| a | 12.2318 ± 0.0007 Å |
| b | 21.2625 ± 0.0012 Å |
| c | 12.6303 ± 0.0007 Å |
| α | 90° |
| β | 111.911 ± 0.001° |
| γ | 90° |
| Cell volume | 3047.6 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1779 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503579.cif |
| 179569 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503579.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503579.cif |
| 41643 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503579 via cif-deposit CGI script. |
4503579.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.