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Information card for entry 4511845
Preview
Coordinates | 4511845.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Trithiocyanuric acid+ 4,4'-bipyridine |
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Formula | C13 H11 N5 S3 |
Calculated formula | C13 H11 N5 S3 |
SMILES | S=C1NC(=S)NC(=S)N1.n1ccc(c2ccncc2)cc1 |
Title of publication | Preparation of Multiple Cocrystals of Trithiocyanuric Acid with Some N-Donor Compounds |
Authors of publication | Nagarajan, V.; Pedireddi, Venkateswara Rao |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 9 |
Pages of publication | 4803 |
a | 8.879 ± 0.001 Å |
b | 8.407 ± 0.001 Å |
c | 20.279 ± 0.001 Å |
α | 90° |
β | 91.51 ± 0° |
γ | 90° |
Cell volume | 1513.2 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0666 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.1059 |
Weighted residual factors for all reflections included in the refinement | 0.1193 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4511845.html
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