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Information card for entry 7021260
Preview
Coordinates | 7021260.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H36 B Cl4 F4 Fe2 N O4 P2 S2 |
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Calculated formula | C36 H36 B Cl4 F4 Fe2 N O4 P2 S2 |
SMILES | [Fe]1234([H][Fe]45([S]2CCC[S]35)(C#[O])(C#[O])C#[O])([P](N([P]1(c1ccccc1)c1ccccc1)CC=C)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-] |
Title of publication | Models of the iron-only hydrogenase: a comparison of chelate and bridge isomers of Fe2(CO)4{Ph2PN(R)PPh2}(μ-pdt) as proton-reduction catalysts. |
Authors of publication | Ghosh, Shishir; Hogarth, Graeme; Hollingsworth, Nathan; Holt, Katherine B.; Richards, Idris; Richmond, Michael G.; Sanchez, Ben E.; Unwin, David |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2013 |
Journal volume | 42 |
Journal issue | 19 |
Pages of publication | 6775 - 6792 |
a | 9.321 ± 0.003 Å |
b | 31.564 ± 0.009 Å |
c | 13.987 ± 0.004 Å |
α | 90° |
β | 100.751 ± 0.005° |
γ | 90° |
Cell volume | 4043 ± 2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 10 |
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 | 0.1164 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.0939 |
Weighted residual factors for all reflections included in the refinement | 0.1019 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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