Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7201269
Preview
Coordinates | 7201269.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H26 K2 N2 O4 S4 |
---|---|
Calculated formula | C18 H26 K2 N2 O4 S4 |
SMILES | C(=S)(N(Cc1ccccc1)CCN(C(=S)[S-])Cc1ccccc1)[S-].[K+].O.O.[K+].O.O |
Title of publication | Comparative analysis of M‒O, M‒S and cation‒π(arene) interactions in the alkali metal (Na+, K+, Rb+, Cs+) bis-dithiocarbamate salts of N,N′-dibenzyl-1,2-ethylenediamine |
Authors of publication | Reyes-Martínez, Reyna; Höpfl, Herbert; Godoy-Alcántar, Carolina; Medrano, Felipe; Tlahuext, Hugo |
Journal of publication | CrystEngComm |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 11 |
Pages of publication | 2417 |
a | 6.4276 ± 0.001 Å |
b | 8.0682 ± 0.0012 Å |
c | 12.1202 ± 0.0019 Å |
α | 101.826 ± 0.002° |
β | 104.093 ± 0.003° |
γ | 92.107 ± 0.003° |
Cell volume | 594.19 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0419 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0937 |
Weighted residual factors for all reflections included in the refinement | 0.0955 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
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/7201269.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.