Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226380
Preview
Coordinates | 7226380.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H31 Fe N3 O2 S |
---|---|
Calculated formula | C29 H31 Fe N3 O2 S |
SMILES | [Fe]1(Sc2c(N1)cccc2)(C#[O])(C#[O])=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C |
Title of publication | Synthesis, Structural Characterization, and Chemical Properties of Pentacoordinate Model Complexes for the Active Site of [Fe]-Hydrogenase |
Authors of publication | Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Hai, Li; Li, Bin |
Journal of publication | RSC Adv. |
Year of publication | 2016 |
a | 10.308 ± 0.002 Å |
b | 19.262 ± 0.004 Å |
c | 13.34 ± 0.003 Å |
α | 90° |
β | 93.79 ± 0.03° |
γ | 90° |
Cell volume | 2642.9 ± 1 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0655 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.1002 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/7226380.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.