Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554117
Preview
Coordinates | 1554117.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H27 Cl3 N4 S |
---|---|
Calculated formula | C45 H27 Cl3 N4 S |
SMILES | c12ccccc1c1ccccc1n2c1ccc(cc1)c1cc2c(cc1)n(c1c2cc(cc1)c1ccc(C=C(C#N)C#N)s1)c1ccccc1.C(Cl)(Cl)Cl |
Title of publication | Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On |
Authors of publication | Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2018 |
Journal volume | 122 |
Journal issue | 51 |
Pages of publication | 29488 |
a | 10.649 ± 0.01 Å |
b | 11.826 ± 0.011 Å |
c | 17.306 ± 0.016 Å |
α | 109.939 ± 0.014° |
β | 100.431 ± 0.015° |
γ | 92.727 ± 0.014° |
Cell volume | 2001 ± 3 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1322 |
Residual factor for significantly intense reflections | 0.0651 |
Weighted residual factors for significantly intense reflections | 0.1668 |
Weighted residual factors for all reflections included in the refinement | 0.1956 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.904 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554117.html
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.