Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7047888
Preview
| Coordinates | 7047888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C86 H110 Cl2 N14 Ni O28 |
|---|---|
| Calculated formula | C86 H110 Cl2 N14 Ni O28 |
| Title of publication | [3]rotaxanes composed of two dibenzo-24-crown-8 ether wheels and an azamacrocyclic complex. |
| Authors of publication | Woźny, Mateusz; Więckowska, Agnieszka; Trzybiński, Damian; Sutuła, Szymon; Domagała, Sławomir; Woźniak, Krzysztof |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 44 |
| Pages of publication | 15845 - 15856 |
| a | 12.7551 ± 0.0003 Å |
| b | 22.9462 ± 0.0004 Å |
| c | 16.8432 ± 0.0004 Å |
| α | 90° |
| β | 110.074 ± 0.002° |
| γ | 90° |
| Cell volume | 4630.21 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7047888.cif |
| 229285 | 2019-11-17 | cif/ Updating files of 7047888, 7047889 Original log message: Adding full bibliography for 7047888--7047889.cif. |
7047888.cif |
| 211646 | 2018-10-26 | cif/ Adding structures of 7047888, 7047889 via cif-deposit CGI script. |
7047888.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.