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Information card for entry 1542424
Preview
Coordinates | 1542424.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H42 N4 Ni O5 |
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Calculated formula | C28 H42 N4 Ni O5 |
SMILES | [Ni]123(OC(=O)C4OC[C@@H]([N]3=4)C(C)(C)C)[N]3[C@H](COC=3C=C3N1C(CC3)=CC1OC[C@@H]([N]2=1)C(C)(C)C)C(C)(C)C |
Title of publication | Electronic structure and reactivity of nickel(i) pincer complexes: their aerobic transformation to peroxo species and site selective C‒H oxygenation |
Authors of publication | Rettenmeier, Christoph A.; Wadepohl, Hubert; Gade, Lutz H. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 6 |
Pages of publication | 3533 |
a | 11.065 ± 0.005 Å |
b | 13.046 ± 0.006 Å |
c | 20.098 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2901 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0448 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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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The link is: https://www.crystallography.net/1542424.html
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