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Information card for entry 4080411
Preview
Coordinates | 4080411.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H23 Fe N O |
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Calculated formula | C19 H23 Fe N O |
SMILES | [Fe]1234([N]#CC)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])c1ccccc1 |
Title of publication | Facile and Regioselective C‒H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway |
Authors of publication | Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R.; Sabat, Michal |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 6 |
Pages of publication | 1797 |
a | 8.2307 ± 0.0001 Å |
b | 8.4998 ± 0.0002 Å |
c | 13.3303 ± 0.0002 Å |
α | 73.158 ± 0.001° |
β | 84.287 ± 0.001° |
γ | 72.891 ± 0.001° |
Cell volume | 852.97 ± 0.03 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0344 |
Residual factor for significantly intense reflections | 0.0294 |
Weighted residual factors for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections included in the refinement | 0.0928 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4080411.html
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Users of the data should acknowledge the original authors of the
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