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Information card for entry 7713430
Preview
Coordinates | 7713430.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H12 Fe I N O2 S |
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Calculated formula | C15 H12 Fe I N O2 S |
SMILES | I[Fe]12([S](Cc3[n]1cccc3)c1ccccc1C2)(C#[O])C#[O] |
Title of publication | Structural and functional biomimetics of [Fe]-hydrogenase featuring a mono-, di- or tetrasubstituted pyridine ligand with a <i>fac</i>-C, N, and S ligation. |
Authors of publication | Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2023 |
Journal volume | 52 |
Journal issue | 27 |
Pages of publication | 9215 - 9228 |
a | 11.475 ± 0.002 Å |
b | 11.29 ± 0.002 Å |
c | 12.225 ± 0.002 Å |
α | 90° |
β | 91.3 ± 0.03° |
γ | 90° |
Cell volume | 1583.4 ± 0.5 Å3 |
Cell temperature | 113.15 K |
Ambient diffraction temperature | 113.15 K |
Number of distinct elements | 7 |
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 | 0.0549 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1061 |
Weighted residual factors for all reflections included in the refinement | 0.1136 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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