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Information card for entry 1566320
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1566320.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H5 Cl N2 O2 S3 |
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Calculated formula | C10 H5 Cl N2 O2 S3 |
SMILES | c1(ccccc1)S(=O)(=O)Sc1c(C#N)snc1Cl |
Title of publication | Reaction of 4,5-Dichloro-1,2,3-dithiazolium Chloride with 2-(Phenylsulfonyl)acetonitrile |
Authors of publication | Plakas, Konstantinos; Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A. |
Journal of publication | Molbank |
Year of publication | 2022 |
Journal volume | 2022 |
Journal issue | 1 |
Pages of publication | M1322 |
a | 14.6146 ± 0.0012 Å |
b | 15.4871 ± 0.0008 Å |
c | 5.3576 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1212.63 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0524 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1073 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1566320.html
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Users of the data should acknowledge the original authors of the
structural data.