Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556901
Preview
| Coordinates | 1556901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H79 B2 F8 N7 O6 Pt |
|---|---|
| Calculated formula | C67 H79 B2 F8 N7 O6 Pt |
| SMILES | [Pt]123([n]4c5cccc4c4c3cc(OCCOCCOCCOCCOc3ccc(c6[n]2c5ccc6)cc3)cc4)([n]2nn(cc2c2[n]1c(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)ccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CC#N |
| Title of publication | Rotaxane PtII-complexes: mechanical bonding for chemically robust luminophores and stimuli responsive behaviour |
| Authors of publication | Zhang, Zhihui; Tizzard, Graham J.; Williams, J. A. Gareth; Goldup, Stephen M. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 1839 - 1847 |
| a | 10.1982 ± 0.0005 Å |
| b | 18.2063 ± 0.0007 Å |
| c | 19.7708 ± 0.0008 Å |
| α | 105.665 ± 0.004° |
| β | 99.693 ± 0.004° |
| γ | 96.105 ± 0.004° |
| Cell volume | 3439.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1196 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257361 (current) | 2020-10-06 | cif/ Updating files of 1556900, 1556901, 1556902, 1556903, 1556904, 1556905, 1556906 Original log message: Adding full bibliography for 1556900--1556906.cif. |
1556901.cif |
| 248893 | 2020-03-05 | cif/ Updating files of 1556900, 1556901, 1556902, 1556903, 1556904, 1556905, 1556906 Original log message: Adding full bibliography for 1556900--1556906.cif. |
1556901.cif |
| 246454 | 2020-01-03 | cif/ Adding structures of 1556900, 1556901, 1556902, 1556903, 1556904, 1556905, 1556906 via cif-deposit CGI script. |
1556901.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.