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Information card for entry 7108550
Preview
Coordinates | 7108550.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H11 Cl N2 |
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Calculated formula | C18 H11 Cl N2 |
SMILES | ClC(=C\C=C\c1ccc(C#N)cc1)\c1ccc(C#N)cc1 |
Title of publication | One-step synthesis of 1-halo-1,3-butadienes via ruthenium-catalysed hydrohalogenative dimerisation of alkynes |
Authors of publication | Hubert Klein; Thierry Roisnel; Christian Bruneau; Sylvie Derien |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 11032 |
a | 11.0766 ± 0.0006 Å |
b | 10.0123 ± 0.0006 Å |
c | 13.7838 ± 0.0007 Å |
α | 90° |
β | 108.455 ± 0.002° |
γ | 90° |
Cell volume | 1450.04 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0756 |
Residual factor for significantly intense reflections | 0.0473 |
Weighted residual factors for significantly intense reflections | 0.1036 |
Weighted residual factors for all reflections included in the refinement | 0.1144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7108550.html
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