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Information card for entry 4080412
Preview
Coordinates | 4080412.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H33 Fe O2 P |
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Calculated formula | C33 H33 Fe O2 P |
SMILES | [Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(c1occc1)C#[O] |
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 | 8.8473 ± 0.0003 Å |
b | 20.0739 ± 0.0006 Å |
c | 15.3712 ± 0.0004 Å |
α | 90° |
β | 100.537 ± 0.001° |
γ | 90° |
Cell volume | 2683.89 ± 0.14 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0482 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for significantly intense reflections | 0.1115 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
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/4080412.html
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