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Information card for entry 4340547
Preview
Coordinates | 4340547.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | jjs LmFeN |
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Formula | C50 H58 B Fe N7 O |
Calculated formula | C50 H58 B Fe N7 O |
SMILES | [Fe]123456(N7[CH]3=[CH]4[CH]5=[CH]67)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C.CCOCC |
Title of publication | Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes: Cycloaddition and Hydrogen-Atom Abstraction. |
Authors of publication | Lee, Wei-Tsung; Juarez, Ruth A.; Scepaniak, Jeremiah J.; Muñoz, 3rd, Salvador B; Dickie, Diane A.; Wang, Haobin; Smith, Jeremy M. |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Journal volume | 53 |
Journal issue | 16 |
Pages of publication | 8425 - 8430 |
a | 12.0382 ± 0.0017 Å |
b | 12.4997 ± 0.0017 Å |
c | 17.915 ± 0.003 Å |
α | 83.989 ± 0.01° |
β | 74.65 ± 0.01° |
γ | 85.987 ± 0.009° |
Cell volume | 2582.8 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1315 |
Residual factor for significantly intense reflections | 0.0634 |
Weighted residual factors for significantly intense reflections | 0.1437 |
Weighted residual factors for all reflections included in the refinement | 0.1728 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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