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Information card for entry 7225126
Preview
Coordinates | 7225126.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,4,6-tris(phenylthio)-1,3,5-triazine |
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Formula | C21 H15 N3 S3 |
Calculated formula | C21 H15 N3 S3 |
SMILES | S(c1nc(Sc2ccccc2)nc(Sc2ccccc2)n1)c1ccccc1 |
Title of publication | Janus head type lone pair‒π‒lone pair and S⋯F⋯S interactions in retaining hexafluorobenzene |
Authors of publication | Mehrotra, Sonam; Angamuthu, Raja |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 23 |
Pages of publication | 4438 |
a | 33.368 ± 0.009 Å |
b | 13.694 ± 0.003 Å |
c | 23.569 ± 0.007 Å |
α | 90° |
β | 133.022 ± 0.01° |
γ | 90° |
Cell volume | 7874 ± 4 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0847 |
Residual factor for significantly intense reflections | 0.0523 |
Weighted residual factors for significantly intense reflections | 0.1161 |
Weighted residual factors for all reflections included in the refinement | 0.1345 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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