Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
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Pigment Yellow 14: Structure soluti<strong>on</strong> by<br />
lattice energy minimizati<strong>on</strong> using CRYSCA<br />
60000<br />
50000<br />
40000<br />
30000<br />
20000<br />
10000<br />
0<br />
Intensity /<br />
Counts<br />
Experimental<br />
X-ray powder<br />
diagram<br />
(Lab data)<br />
10 15 20 25 30 35 2� / °<br />
[M.U. Schmidt, R.E. Dinnebier, H. Kalkhof, J. Phys. Chem. B 111 (2007), 9722-9732]<br />
Indexing<br />
Unit cell<br />
Possible SG:<br />
–<br />
P 1 or P 1, Z = 1<br />
Lattice energy<br />
minimizati<strong>on</strong>s<br />
by CRYSCA (in P 1)<br />
a, b, c, �, �, �, fixed<br />
Packing and<br />
5 intramol. torsi<strong>on</strong>s<br />
optimized<br />
Best minimum (P 1)<br />
–
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