Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069330
Preview
Coordinates | 4069330.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H39 Fe2 N5 O8 S2 Zn |
---|---|
Calculated formula | C54 H39 Fe2 N5 O8 S2 Zn |
SMILES | [Fe]12([Fe]3([S]1CN(c1ccc(C4=c5[n]6[Zn]78(n9c(=C(c6cc5)c5ccccc5)ccc9=C(c5ccccc5)c5[n]7c(=C(c6ccccc6)c6n8c4cc6)cc5)[OH]C)cc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].CO |
Title of publication | Synthesis, Structure, and Photoinduced Catalysis of [FeFe]-Hydrogenase Active Site Models Covalently Linked to a Porphyrin or Metalloporphyrin Moiety† |
Authors of publication | Song, Li-Cheng; Wang, Liang-Xing; Tang, Ming-Yi; Li, Chang-Gong; Song, Hai-Bin; Hu, Qing-Mei |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 13 |
Pages of publication | 3834 |
a | 17.693 ± 0.015 Å |
b | 17.919 ± 0.015 Å |
c | 19.18 ± 0.017 Å |
α | 109.077 ± 0.008° |
β | 110.158 ± 0.013° |
γ | 102.1 ± 0.002° |
Cell volume | 5026 ± 8 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1153 |
Residual factor for significantly intense reflections | 0.0865 |
Weighted residual factors for significantly intense reflections | 0.1826 |
Weighted residual factors for all reflections included in the refinement | 0.2017 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation wavelength | 0.7107 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/4069330.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.