Prediction of Molecular Packing Motifs in Organic Crystals by Neural Graph Fingerprints

Author(s):  
Daiki Ito ◽  
Raku Shirasawa ◽  
Shinnosuke Hattori ◽  
Shigetaka Tomiya ◽  
Gouhei Tanaka
2000 ◽  
Vol 56 (6) ◽  
pp. 1035-1045 ◽  
Author(s):  
E. V. Peresypkina ◽  
V. A. Blatov

Using the methods of coordination sequences and of molecular Voronoi–Dirichlet polyhedra, the topological properties of molecular packings and molecular coordination numbers (MCNs) were determined in the crystal structures of 33 575 monosystem organic compounds within the first three coordination spheres. Numerous examples of disagreement between the topology of molecular packing and the system of intermolecular contacts in a crystal structure were found. It is concluded that within the first coordination sphere most of the molecules tend to arrange with MCN = 14, obeying the model of the thinnest covering of space, but molecular packings as a whole tend to be constructed according to one of the close packings.


2006 ◽  
Vol 18 (18) ◽  
pp. 2369-2372 ◽  
Author(s):  
H. Y. Zhang ◽  
Z. L. Zhang ◽  
K. Q. Ye ◽  
J. Y. Zhang ◽  
Y. Wang

Author(s):  
E. Knapek ◽  
H. Formanek ◽  
G. Lefranc ◽  
I. Dietrich

A few years ago results on cryoprotection of L-valine were reported, where the values of the critical fluence De i.e, the electron exposure which decreases the intensity of the diffraction reflections by a factor e, amounted to the order of 2000 + 1000 e/nm2. In the meantime a discrepancy arose, since several groups published De values between 100 e/nm2 and 1200 e/nm2 /1 - 4/. This disagreement and particularly the wide spread of the results induced us to investigate more thoroughly the behaviour of organic crystals at very low temperatures during electron irradiation.For this purpose large L-valine crystals with homogenuous thickness were deposited on holey carbon films, thin carbon films or Au-coated holey carbon films. These specimens were cooled down to nearly liquid helium temperature in an electron microscope with a superconducting lens system and irradiated with 200 keU-electrons. The progress of radiation damage under different preparation conditions has been observed with series of electron diffraction patterns and direct images of extinction contours.


Author(s):  
L. N. Demianets ◽  
G. A. Emelchenko ◽  
J. Hesse ◽  
N. Karl ◽  
A. N. Lobachev ◽  
...  
Keyword(s):  

2021 ◽  
pp. 2100986
Author(s):  
Shidang Xu ◽  
Yukun Duan ◽  
Purnima Manghnani ◽  
Kenry ◽  
Chengjian Chen ◽  
...  
Keyword(s):  

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