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Information card for entry 4518716
Preview
Coordinates | 4518716.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H8 Br N O2 S2 |
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Calculated formula | C12 H8 Br N O2 S2 |
Title of publication | Squeezing Out the Catalysts: A Sustainable Approach to Disulfide Bond Exchange in Aryl Disulfides |
Authors of publication | Sobczak, Szymon; Ratajczyk, Paulina; Katrusiak, Andrzej |
Journal of publication | ACS Sustainable Chemistry & Engineering |
Year of publication | 2021 |
Journal volume | 9 |
Journal issue | 20 |
Pages of publication | 7171 - 7178 |
a | 7.3124 ± 0.0012 Å |
b | 8.0674 ± 0.0014 Å |
c | 11.1844 ± 0.0017 Å |
α | 90.429 ± 0.013° |
β | 96.849 ± 0.014° |
γ | 93.54 ± 0.014° |
Cell volume | 653.76 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1533 |
Residual factor for significantly intense reflections | 0.0859 |
Weighted residual factors for significantly intense reflections | 0.2208 |
Weighted residual factors for all reflections included in the refinement | 0.2932 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation probe | x-ray |
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/4518716.html
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Users of the data should acknowledge the original authors of the
structural data.