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Information card for entry 7052802
Preview
Coordinates | 7052802.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H53 Fe P3 |
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Calculated formula | C56 H53 Fe P3 |
SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(cc1)P(c1ccccc1)c1ccccc1 |
Title of publication | Stille-type aryl‒aryl cross-coupling catalysis using triarylphosphine ligands with electron-rich Fe(ii)-alkynyl substituents |
Authors of publication | Grelaud, Guillaume; Tohmé, Ayham; Argouarch, Gilles; Roisnel, Thierry; Paul, Frédéric |
Journal of publication | New Journal of Chemistry |
Year of publication | 2011 |
Journal volume | 35 |
Journal issue | 12 |
Pages of publication | 2740 |
a | 10.9096 ± 0.0006 Å |
b | 11.1052 ± 0.0005 Å |
c | 20.2561 ± 0.001 Å |
α | 102.897 ± 0.003° |
β | 94.369 ± 0.003° |
γ | 107.657 ± 0.002° |
Cell volume | 2252 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.1037 |
Residual factor for significantly intense reflections | 0.0634 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1268 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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