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Information card for entry 7103268
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Coordinates | 7103268.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | monoiron complex |
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Formula | C12 H14 Fe N2 O2 S2 |
Calculated formula | C12 H14 Fe N2 O2 S2 |
SMILES | [Fe]123(SCC[N]3(Cc3cccc[n]23)CCS1)(C#[O])C#[O] |
Title of publication | The iron centre of the cluster-free hydrogenase (Hmd): low-spin Fe(II) or low-spin Fe(0)? |
Authors of publication | Wang, Xiufeng; Li, Zhimei; Zeng, Xirui; Luo, Qiuyan; Evans, David J; Pickett, Christopher J; Liu, Xiaoming |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2008 |
Journal issue | 30 |
Pages of publication | 3555 - 3557 |
a | 7.1525 ± 0.0011 Å |
b | 7.6915 ± 0.0012 Å |
c | 13.464 ± 0.002 Å |
α | 91.659 ± 0.002° |
β | 95.127 ± 0.002° |
γ | 109.733 ± 0.001° |
Cell volume | 693.05 ± 0.18 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0588 |
Residual factor for significantly intense reflections | 0.0446 |
Weighted residual factors for significantly intense reflections | 0.1207 |
Weighted residual factors for all reflections included in the refinement | 0.1353 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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