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Information card for entry 4518524
Preview
Coordinates | 4518524.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | CHTosMe |
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Formula | C15 H22 N2 O2 S |
Calculated formula | C15 H22 N2 O2 S |
Title of publication | Experiments and DFT Computations Combine to Decipher Fe-Catalyzed Amidine Synthesis through Nitrene Transfer and Nitrile Insertion |
Authors of publication | Coin, Guillaume; Dubourdeaux, Patrick; Avenier, Frédéric; Patra, Ranjan; Castro, Ludovic; Lebrun, Colette; Bayle, Pierre-Alain; Pécaut, Jacques; Blondin, Geneviève; Maldivi, Pascale; Latour, Jean-Marc |
Journal of publication | ACS Catalysis |
Year of publication | 2021 |
Journal volume | 11 |
Journal issue | 4 |
Pages of publication | 2253 - 2266 |
a | 28.027 ± 0.002 Å |
b | 10.1457 ± 0.0007 Å |
c | 12.2742 ± 0.0009 Å |
α | 90° |
β | 114.564 ± 0.001° |
γ | 90° |
Cell volume | 3174.3 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298.15 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0665 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.1003 |
Weighted residual factors for all reflections included in the refinement | 0.1081 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
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/4518524.html
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