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Information card for entry 4131546
Preview
Coordinates | 4131546.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C85 H80 Fe N3 |
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Calculated formula | C85 H80 Fe N3 |
SMILES | [Fe]1([n]2c(ccc2c2c(c3ccccc3)cc(cc2c2ccccc2)c2ccccc2)=C(c2c(cc(cc2C)C)C)c2n1c(c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)cc2)=Nc1c(cc(cc1C)C)C.CCCCC.CCCCC |
Title of publication | High-Spin Iron Imido Complexes Competent for C-H Bond Amination. |
Authors of publication | Wilding, Matthew J. T.; Iovan, Diana A.; Betley, Theodore A. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 34 |
Pages of publication | 12043 - 12049 |
a | 13.4127 ± 0.0009 Å |
b | 15.9534 ± 0.001 Å |
c | 16.6919 ± 0.0011 Å |
α | 87.843 ± 0.001° |
β | 72.164 ± 0.001° |
γ | 82.17 ± 0.001° |
Cell volume | 3368.3 ± 0.4 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100.03 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0779 |
Residual factor for significantly intense reflections | 0.0598 |
Weighted residual factors for significantly intense reflections | 0.1505 |
Weighted residual factors for all reflections included in the refinement | 0.165 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/4131546.html
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