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Information card for entry 7005094
Preview
Coordinates | 7005094.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H15 Fe2 N3 O4 S2 |
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Calculated formula | C16 H15 Fe2 N3 O4 S2 |
SMILES | [Fe]12([Fe]34([S]1CCC[S]23)([n]1ccccc1N1C=4N(C=C1)C)C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Carbene-pyridine chelating 2Fe2S hydrogenase model complexes as highly active catalysts for the electrochemical reduction of protons from weak acid (HOAc). |
Authors of publication | Duan, Lele; Wang, Mei; Li, Ping; Na, Yong; Wang, Ning; Sun, Licheng |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 13 |
Pages of publication | 1277 - 1283 |
a | 30.443 ± 0.004 Å |
b | 7.6038 ± 0.0011 Å |
c | 18.798 ± 0.003 Å |
α | 90° |
β | 120.551 ± 0.002° |
γ | 90° |
Cell volume | 3747.3 ± 0.9 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0422 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0851 |
Weighted residual factors for all reflections included in the refinement | 0.0894 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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