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Information card for entry 4511994
Preview
Coordinates | 4511994.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H5 Cl2 F5 O S |
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Calculated formula | C13 H5 Cl2 F5 O S |
SMILES | S(=O)(c1c(Cl)cc(Cl)cc1)Cc1c(F)c(F)c(F)c(F)c1F |
Title of publication | Structural Motifs in Enantiopure Halogenated Aryl Benzyl Sulfoxides: Effect of Fluorine Substitution |
Authors of publication | Capozzi, Maria Annunziata M.; Capitelli, Francesco; Cardellicchio, Cosimo |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 5442 |
a | 7.72 ± 0.0005 Å |
b | 12.5368 ± 0.0009 Å |
c | 15.0423 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1455.86 ± 0.15 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0691 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.0894 |
Weighted residual factors for all reflections included in the refinement | 0.1006 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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/4511994.html
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