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Information card for entry 7118174
Preview
Coordinates | 7118174.cif |
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Original paper (by DOI) | HTML |
Formula | C21.5 H31 F N3 Ni O2.5 |
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Calculated formula | C21.5 H31 F N3 Ni O2.5 |
SMILES | [Ni]12([N]3=C(C=C4N2C(=CC2=[N]1[C@H](CO2)C(C)C)CC4)OC[C@@H]3C(C)C)F.c1(ccccc1)C.O |
Title of publication | Catalytic C-F bond activation of geminal difluorocyclopropanes by nickel(I) complexes via a radical mechanism |
Authors of publication | Jan Wenz; Christoph A. Rettenmeier; Hubert Wadepohl; Lutz H. Gade |
Journal of publication | Chem.Commun. |
Year of publication | 2016 |
Journal volume | 52 |
Pages of publication | 202 |
a | 10.777 ± 0.008 Å |
b | 10.97 ± 0.008 Å |
c | 36.58 ± 0.03 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4325 ± 6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 6 |
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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0297 |
Weighted residual factors for significantly intense reflections | 0.064 |
Weighted residual factors for all reflections included in the refinement | 0.0666 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7118174.cif |
171609 | 2015-12-18 | cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script. |
7118174.cif |
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Users of the data should acknowledge the original authors of the
structural data.