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Information card for entry 2232777
Preview
Coordinates | 2232777.cif |
---|---|
Structure factors | 2232777.hkl |
Original IUCr paper | HTML |
Chemical name | Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(μ-pyrazine-2,3-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')(trimethylphosphane- 1κ<i>P</i>)diiron(I)(<i>Fe</i>—<i>Fe</i>) |
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Formula | C12 H11 Fe2 N2 O5 P S2 |
Calculated formula | C12 H11 Fe2 N2 O5 P S2 |
SMILES | [Fe]12([Fe]3([S]1c1nccnc1[S]23)(C#[O])(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O] |
Title of publication | Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(μ-pyrazine-2,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')(trimethylphosphane-1κ<i>P</i>)diiron(I)(<i>Fe</i>—<i>Fe</i>) |
Authors of publication | Gao, Shang; An, Chun-Ai; Duan, Qian; Jiang, Da-Yong |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 12 |
Pages of publication | m1750 |
a | 14.8307 ± 0.0002 Å |
b | 12.1463 ± 0.0002 Å |
c | 19.8806 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3581.25 ± 0.09 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 7 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.057 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.064 |
Weighted residual factors for all reflections included in the refinement | 0.0702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2232777.html
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Users of the data should acknowledge the original authors of the
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