Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219189
Preview
Coordinates | 7219189.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H16 Cl8 N2 O9 |
---|---|
Calculated formula | C29 H16 Cl8 N2 O9 |
SMILES | Clc1c(C(=O)[O-])c(c(Cl)c(Cl)c1Cl)C(=O)O.Clc1c(Cl)c(Cl)c(c(C(=O)O)c1Cl)C(=O)O.[nH+]1c2c(ccc3c2nccc3)ccc1.OC |
Title of publication | Using Halogen•••Halogen Interactions or C/N‒H•••Cl Hydrogen Bonding to Direct Crystal Packing in Tetrachlorophthalic Acid with N‒heterocyclic Compounds |
Authors of publication | Hu, Yanjing; Li, Zhiqiang; Zhao, Yiran; Yang, Yu; Liu, Faqian; Wang, Lei |
Journal of publication | RSC Adv. |
Year of publication | 2014 |
a | 18.1486 ± 0.0004 Å |
b | 8.7692 ± 0.0002 Å |
c | 22.0638 ± 0.0005 Å |
α | 90° |
β | 111.758 ± 0.002° |
γ | 90° |
Cell volume | 3261.26 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0546 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.0904 |
Weighted residual factors for all reflections included in the refinement | 0.0991 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/7219189.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.