Crystalline packing in pentacene-like organic semiconductors

CrystEngComm ◽  
2018 ◽  
Vol 20 (1) ◽  
pp. 63-74 ◽  
Author(s):  
M. Klues ◽  
G. Witte
Keyword(s):  
Surface Analysis ◽  
Organic Semiconductors ◽  
Single Molecule ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Electrostatic Property

Combining Hirshfeld surface analysis with single molecule electrostatic property calculations allows rationalizing crystalline packing motifs of organic semiconductors.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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