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Information card for entry 4335783
Preview
Coordinates | 4335783.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H49 Br2 Fe N5 P2 |
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Calculated formula | C36 H49 Br2 Fe N5 P2 |
SMILES | [Fe]1234([P](Cc5[n]2c(c2[n]1cccc2)ccc5)(C(C)C)C(C)C)[P](Cc1[n]4c(c2[n]3cccc2)ccc1)(C(C)C)C(C)C.N#CC.[Br-].[Br-] |
Title of publication | Synthesis, Structures, and Dearomatization by Deprotonation of Iron Complexes Featuring Bipyridine-based PNN Pincer Ligands |
Authors of publication | Thomas Zell; Robert Langer; Mark A. Iron; Leonid Konstantinovski; Linda J. W. Shimon; Yael Diskin-Posner; Gregory Leitus; Ekambaram Balaraman; Yehoshoa Ben-David; David Milstein |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 9636 - 9649 |
a | 10.2676 ± 0.0005 Å |
b | 17.5319 ± 0.0009 Å |
c | 21.1256 ± 0.0011 Å |
α | 90° |
β | 99.049 ± 0.003° |
γ | 90° |
Cell volume | 3755.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0483 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0828 |
Weighted residual factors for all reflections included in the refinement | 0.0865 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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