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Information card for entry 4080765
Preview
Coordinates | 4080765.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H34 Fe N2 O6 |
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Calculated formula | C41 H34 Fe N2 O6 |
SMILES | [Fe](C#[O])(C#[O])(C#[O])(c1c(Oc2c(cccc2C)C)n([n+](c2ccccc2)c1Oc1c(cccc1C)C)c1ccccc1)C#[O].c1ccccc1 |
Title of publication | Three-Coordinate, Cyclic Bent Allene Iron Complexes |
Authors of publication | Pranckevicius, Conor; Stephan, Douglas W. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 9 |
Pages of publication | 2693 |
a | 11.2843 ± 0.0008 Å |
b | 12.3459 ± 0.0007 Å |
c | 14.57 ± 0.001 Å |
α | 109.054 ± 0.003° |
β | 104.225 ± 0.003° |
γ | 100.875 ± 0.003° |
Cell volume | 1777.9 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0495 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.1125 |
Weighted residual factors for all reflections included in the refinement | 0.1185 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/4080765.html
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