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Information card for entry 7155755
Preview
Coordinates | 7155755.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 Br N |
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Calculated formula | C3 Br N |
SMILES | C(#CC#N)Br |
Title of publication | One-step synthesis of conjugated enynenitriles from bromocyanoacetylene. |
Authors of publication | Ligny, Romain; Gauthier, Etienne S.; Yáñez, Manuel; Roisnel, Thierry; Guillemin, Jean-Claude; Trolez, Yann |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2017 |
a | 5.095 ± 0.001 Å |
b | 6.1734 ± 0.0013 Å |
c | 6.2035 ± 0.0014 Å |
α | 90° |
β | 95.735 ± 0.009° |
γ | 90° |
Cell volume | 194.14 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 3 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.03 |
Residual factor for significantly intense reflections | 0.0289 |
Weighted residual factors for significantly intense reflections | 0.0711 |
Weighted residual factors for all reflections included in the refinement | 0.0719 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
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 |
---|---|---|---|
198578 (current) | 2017-07-08 | cif/ Adding structures of 7155755, 7155756 via cif-deposit CGI script. |
7155755.cif |
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Users of the data should acknowledge the original authors of the
structural data.