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Information card for entry 4122579
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4122579.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H36 Fe2 O4 P2 S2 |
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Calculated formula | C19 H36 Fe2 O4 P2 S2 |
SMILES | C(#[O])[Fe]12(C#[O])([P](C)(C)C)[S]3CC(C[S]1[Fe]23(C#[O])(C#[O])[P](C)(C)C)(C(C)C)C(C)C |
Title of publication | Electronic control of the protonation rates of Fe-Fe bonds. |
Authors of publication | Jablonskytė, Aušra; Webster, Lee R.; Simmons, Trevor R.; Wright, Joseph A.; Pickett, Christopher J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 37 |
Pages of publication | 13038 - 13044 |
a | 12.09 ± 0.002 Å |
b | 13.027 ± 0.002 Å |
c | 16.282 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2564.4 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.027 |
Residual factor for significantly intense reflections | 0.0258 |
Weighted residual factors for significantly intense reflections | 0.0532 |
Weighted residual factors for all reflections included in the refinement | 0.0538 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation probe | x-ray |
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/4122579.html
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Users of the data should acknowledge the original authors of the
structural data.