Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
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Methyl-dioxazine: Structure soluti<strong>on</strong><br />
–<br />
P 1<br />
Z = 2<br />
Intensity<br />
P 2 1<br />
Z = 2<br />
P 2 1 /c<br />
Z = 4<br />
C 2/c<br />
Z = 8<br />
P 2 1 2 1 2 1<br />
Z = 4<br />
–<br />
P 1<br />
Z = 1<br />
Lattice energy minimizati<strong>on</strong>s (CRYSCA)<br />
Calculati<strong>on</strong> of powder diagrams<br />
P 2 1 /c<br />
Z = 2<br />
5 10 15 20 25 30 2� / °<br />
...<br />
Predicted crystal structures<br />
Pbca<br />
Z = 4<br />
Calculated structure<br />
(energy rank no. 5)<br />
–<br />
(P 1, Z = 1)
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