Table 1. Search-space setup for the generation of the random structures (step 1) of barbituric acid in P1, P21/c and P \overline{1}.
P1 | P21/c | P \overline{1} | |
---|---|---|---|
Z′ | 1 | 1 | 1 |
Z | 1 | 4 | 2 |
a min (Å) | 3.0 | 3.0 | 3.0 |
a max (Å) | 8.5 | 17.1 | 17.1 |
b min (Å) | 3.0 | 3.0 | 3.0 |
b max (Å) | 8.5 | 34.1 | 17.1 |
c min (Å) | 3.0 | 3.0 | 3.0 |
c max (Å) | 8.5 | 34.1 | 17.1 |
αmin (°) | 90 | 90 | 90 |
αmax (°) | 120 | 90 | 120 |
βmin (°) | 90 | 90 | 90 |
βmax (°) | 120 | 120 | 120 |
γmin (°) | 60 | 90 | 60 |
γmax (°) | 120 | 90 | 120 |
V min (Å3) | 114 | 458 | 227 |
V max (Å3) | 154 | 561 | 307 |