Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1560209
Preview
| Coordinates | 1560209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H66 Cu3 N9 |
|---|---|
| Calculated formula | C63 H66 Cu3 N9 |
| SMILES | [Cu]1n2[n]([Cu][n]3n([Cu][n]4n1c(c(CCCCn1c5c(cccc5)c5c1cccc5)c4C)C)c(C)c(c3C)CCCCn1c3ccccc3c3c1cccc3)c(c(c2C)CCCCn1c2c(cccc2)c2ccccc12)C |
| Title of publication | Pressure-induced phosphorescence enhancement and piezochromism of a carbazole-based cyclic trinuclear Cu(i) complex |
| Authors of publication | Xie, Mo; Chen, Xiao-Ru; Wu, Kun; Lu, Zhou; Wang, Kai; Li, Nan; Wei, Rong-Jia; Zhan, Shun-Ze; Ning, Guo-Hong; Zou, Bo; Li, Dan |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 4425 - 4431 |
| a | 11.4093 ± 0.0001 Å |
| b | 28.8937 ± 0.0001 Å |
| c | 17.7109 ± 0.0001 Å |
| α | 90° |
| β | 104.338 ± 0.001° |
| γ | 90° |
| Cell volume | 5656.66 ± 0.07 Å3 |
| Cell temperature | 99.9 ± 0.2 K |
| Ambient diffraction temperature | 99.9 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.099 |
| Weighted residual factors for significantly intense reflections | 0.251 |
| Weighted residual factors for all reflections included in the refinement | 0.2556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560209.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1560209.cif |
| 263709 | 2021-04-05 | cif/ Updating files of 1560208, 1560209, 1560210 Original log message: Adding full bibliography for 1560208--1560210.cif. |
1560209.cif |
| 261312 | 2021-01-30 | cif/ Adding structures of 1560208, 1560209, 1560210 via cif-deposit CGI script. |
1560209.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.