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Information card for entry 2311581
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Coordinates | 2311581.cif |
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Original IUCr paper | HTML |
Chemical name | 2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate |
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Formula | C16 H17 N5 O3 S |
Calculated formula | C16 H17 N5 O3 S |
SMILES | S(=O)(=O)([O-])c1ccc(C)cc1.n1c(N)nc(N)[nH+]c1c1ccccc1 |
Title of publication | Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate. |
Authors of publication | Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | Pt 8 |
Pages of publication | 1159 - 1162 |
a | 11.006 ± 0.0006 Å |
b | 20.7269 ± 0.0011 Å |
c | 7.6213 ± 0.0004 Å |
α | 90° |
β | 97.468 ± 0.002° |
γ | 90° |
Cell volume | 1723.83 ± 0.16 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 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 | 0.0661 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.136 |
Weighted residual factors for all reflections included in the refinement | 0.151 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/2311581.html
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