Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565597
Preview
Coordinates | 1565597.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H12 Co N2 O7 |
---|---|
Calculated formula | C12 H12 Co N2 O7 |
SMILES | [Co]12(OC(=O)c3[n]2c(C(=O)O1)ccc3)([OH2])([OH2])[n]1ccccc1.O |
Title of publication | Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies |
Authors of publication | Bhattacharyya, Manjit K.; Dutta, Debajit; Nashre-ul-Islam, Swah Mohd.; Frontera, Antonio; Sharma, Pranay; Verma, Akalesh K.; Das, Amal |
Journal of publication | Inorganica Chimica Acta |
Year of publication | 2020 |
Journal volume | 501 |
Pages of publication | 119233 |
a | 10.6062 ± 0.0007 Å |
b | 20.1457 ± 0.0013 Å |
c | 7.3306 ± 0.0005 Å |
α | 90° |
β | 105.493 ± 0.003° |
γ | 90° |
Cell volume | 1509.41 ± 0.17 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0619 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.145 |
Weighted residual factors for all reflections included in the refinement | 0.1567 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
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/1565597.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.