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Information card for entry 4029954
Preview
Coordinates | 4029954.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H18 N2 S2 |
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Calculated formula | C28 H18 N2 S2 |
SMILES | S1C(=C2Sc3c(C2=Nc2ccccc2)cccc3)C(=Nc2ccccc2)c2ccccc12 |
Title of publication | Synthesis and photophysics of thioindigo diimines and related compounds. |
Authors of publication | Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 19 |
Pages of publication | 9196 - 9205 |
a | 20.5364 ± 0.0008 Å |
b | 5.4027 ± 0.0002 Å |
c | 18.7745 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2083.07 ± 0.15 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90.15 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.036 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 1.54178 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/4029954.html
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