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Information card for entry 4511773
Preview
Coordinates | 4511773.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H5 F5 N4 S4 |
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Calculated formula | C14 H5 F5 N4 S4 |
SMILES | S1S[N]C(=N1)c1ccccc1.S1S[N]C(=N1)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Dithiadiazolyl Radicals—Structures and Charge Densities of Their Crystals and Co-Crystal |
Authors of publication | Domagała, Sławomir; Kosc, Krzysztof; Robinson, Sean W.; Haynes, Delia A.; Woźniak, Krzysztof |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 9 |
Pages of publication | 4834 |
a | 11.3455 ± 0.0004 Å |
b | 11.6462 ± 0.0004 Å |
c | 12.1589 ± 0.0005 Å |
α | 90° |
β | 94.707 ± 0.002° |
γ | 90° |
Cell volume | 1601.16 ± 0.1 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 5 |
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 | 0.0122 |
Residual factor for significantly intense reflections | 0.0122 |
Weighted residual factors for significantly intense reflections | 0.0085 |
Weighted residual factors for all reflections included in the refinement | 0.0085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.611 |
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/4511773.html
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