Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549884
Preview
| Coordinates | 1549884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,7,12-Tris-(2-(4-pyridylazo)ethoxy)-3,8,13-trimethoxy-10,15-dihydro-2H-tribenzo[a,d,g]cyclononene nitromethane clathrate |
|---|---|
| Formula | C65 H63 N11 O13 |
| Calculated formula | C65 H63 N11 O13 |
| SMILES | O(c1cc2c(cc1OCCOc1ccc(/N=N/c3ccncc3)cc1)Cc1cc(OC)c(OCCOc3ccc(/N=N/c4ccncc4)cc3)cc1Cc1cc(OC)c(OCCOc3ccc(/N=N/c4ccncc4)cc3)cc1C2)C.O=N(=O)C.O=N(=O)C |
| Title of publication | Structure-switching M<sub>3</sub>L<sub>2</sub> Ir(iii) coordination cages with photo-isomerising azo-aromatic linkers. |
| Authors of publication | Oldknow, Samuel; Martir, Diego Rota; Pritchard, Victoria E.; Blitz, Mark A.; Fishwick, Colin W. G.; Zysman-Colman, Eli; Hardie, Michaele J. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 42 |
| Pages of publication | 8150 - 8159 |
| a | 35.5103 ± 0.0007 Å |
| b | 9.6091 ± 0.0002 Å |
| c | 37.3391 ± 0.0008 Å |
| α | 90° |
| β | 103.589 ± 0.002° |
| γ | 90° |
| Cell volume | 12384.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1127 |
| Residual factor for significantly intense reflections | 0.0959 |
| Weighted residual factors for significantly intense reflections | 0.2991 |
| Weighted residual factors for all reflections included in the refinement | 0.3231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.36 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228698 (current) | 2019-11-17 | cif/ Updating files of 1549883, 1549884, 1549885, 1549886 Original log message: Adding full bibliography for 1549883--1549886.cif. |
1549884.cif |
| 210505 | 2018-09-07 | cif/ Adding structures of 1549883, 1549884, 1549885, 1549886 via cif-deposit CGI script. |
1549884.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.