One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine
Authors of publication
Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
Journal of publication
Acta Crystallographica Section C
Year of publication
2016
Journal volume
72
Journal issue
9
a
9.8868 ± 0.0012 Å
b
17.238 ± 0.0014 Å
c
12.8571 ± 0.0014 Å
α
90°
β
88.151 ± 0.009°
γ
90°
Cell volume
2190.1 ± 0.4 Å3
Cell temperature
173 ± 2 K
Ambient diffraction temperature
173 ± 2 K
Number of distinct elements
5
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Residual factor for all reflections
0.0822
Residual factor for significantly intense reflections
0.0471
Weighted residual factors for significantly intense reflections
0.0939
Weighted residual factors for all reflections included in the refinement
0.1034
Goodness-of-fit parameter for all reflections included in the refinement