Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084694
Preview
Coordinates | 4084694.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H18 Br2 Cl N2 O3 Re S2 |
---|---|
Calculated formula | C17 H18 Br2 Cl N2 O3 Re S2 |
SMILES | [Re]1(Cl)([n]2c(c(Br)sc2c2sc(Br)c([n]12)CCCC)CCCC)(C#[O])(C#[O])C#[O] |
Title of publication | Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids |
Authors of publication | Tao, Tao; Qian, Hui-Fen; Huang, Wei; You, Xiao-Zeng |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 19 |
Pages of publication | 5120 |
a | 6.8342 ± 0.0004 Å |
b | 14.6803 ± 0.0008 Å |
c | 23.7673 ± 0.0014 Å |
α | 90° |
β | 102.447 ± 0.001° |
γ | 90° |
Cell volume | 2328.5 ± 0.2 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0374 |
Residual factor for significantly intense reflections | 0.0267 |
Weighted residual factors for significantly intense reflections | 0.0561 |
Weighted residual factors for all reflections included in the refinement | 0.0579 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
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/4084694.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.