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Information card for entry 7130818
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7130818.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H10 Fe I N O3 S |
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Calculated formula | C15 H10 Fe I N O3 S |
SMILES | I[Fe]12([S](Cc3[n]1cccc3)c1ccccc1C2=O)(C#[O])C#[O] |
Title of publication | Biomimetic Models of [Fe]-Hydrogenase Featuring a 2-Acylphenylthiomethyl-6-R-pyridine (R = H or OMe) Ligand |
Authors of publication | Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei; Wang, Yin-Peng; Chen, Shuai |
Journal of publication | Chemical Communications |
Year of publication | 2022 |
a | 8.2779 ± 0.0017 Å |
b | 8.2797 ± 0.0017 Å |
c | 13.137 ± 0.003 Å |
α | 91 ± 0.03° |
β | 94.52 ± 0.03° |
γ | 119.13 ± 0.03° |
Cell volume | 782.4 ± 0.4 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 | 0.0473 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0845 |
Weighted residual factors for all reflections included in the refinement | 0.0867 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.786 |
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/7130818.html
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Users of the data should acknowledge the original authors of the
structural data.