Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331616
Preview
Coordinates | 4331616.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H76 Cl4 N6 Ni S4 |
---|---|
Calculated formula | C48 H4 Cl4 N6 Ni S4 |
SMILES | C([N+](CCCC)(CCCC)CCCC)CCC.[Ni]12(Sc3c(cc4c(c3)nc(c(n4)Cl)Cl)S1)Sc1c(cc3c(c1)nc(c(n3)Cl)Cl)S2.C([N+](CCCC)(CCCC)CCCC)CCC |
Title of publication | Influence of the Substituents on the Electronic and Electrochemical Properties of a New Square-Planar Nickel-Bis(quinoxaline-6,7-dithiolate) System: Synthesis, Spectroscopy, Electrochemistry, Crystallography, and Theoretical Investigation |
Authors of publication | Ramababu Bolligarla; Samala Nagaprasad Reddy; Gummadi Durgaprasad; Vudagandla Sreenivasulu; Samar K. Das |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 66 - 76 |
a | 13.8484 ± 0.0015 Å |
b | 8.5484 ± 0.0009 Å |
c | 22.521 ± 0.003 Å |
α | 90° |
β | 101.239 ± 0.002° |
γ | 90° |
Cell volume | 2614.9 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.183 |
Residual factor for significantly intense reflections | 0.169 |
Weighted residual factors for significantly intense reflections | 0.364 |
Weighted residual factors for all reflections included in the refinement | 0.3733 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.249 |
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/4331616.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.