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Information card for entry 4064741
Preview
Coordinates | 4064741.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Tricarbonyl-(η^4^-2-ferrocenyl-4-pyridin-2-yl-buta-1,3-dien-1-one) -iron(0) |
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Formula | C22 H15 Fe2 N O4 |
Calculated formula | C22 H15 Fe2 N O4 |
SMILES | [Fe]123(C(=O)[C]1(=[CH]2C3c1ncccc1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])(C#[O])C#[O] |
Title of publication | Iron(0) Promotes Aza Cyclization of an Elusive Ferrocenylketene |
Authors of publication | Ortega-Alfaro, M. Carmen; Rosas-Sánchez, Alfredo; Zarate-Picazo, Bertha E.; López-Cortés, José G.; Cortés-Guzmán, Fernando; Toscano, Ruben A. |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 18 |
Pages of publication | 4830 |
a | 16.284 ± 0.001 Å |
b | 7.342 ± 0.0005 Å |
c | 16.522 ± 0.001 Å |
α | 90° |
β | 90.102 ± 0.002° |
γ | 90° |
Cell volume | 1975.3 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0721 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.0501 |
Weighted residual factors for all reflections included in the refinement | 0.0531 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
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/4064741.html
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Users of the data should acknowledge the original authors of the
structural data.