Anisotropic elasticity and plasticity of an organic crystal

2019 ◽  
Vol 55 (59) ◽  
pp. 8532-8535 ◽  
Author(s):  
Jian-Rong Wang ◽  
Meiqi Li ◽  
Qihui Yu ◽  
Zaiyong Zhang ◽  
Bingqing Zhu ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Anisotropic Elasticity ◽  
Organic Crystal ◽  
Bending Properties ◽  
Engineering Strategy

Two-in-one bending properties were achieved by a crystal engineering strategy of introducing a spring-like backbone in the structure.

Organic crystal engineering with piperazine-2,5-diones. 2. Crystal packing of weakly dipolar piperazinediones derived from 2-amino-4-bromo-7-methoxyindan-2-carboxylic acid

Tetrahedron ◽  
1999 ◽  
Vol 55 (50) ◽  
pp. 14301-14322 ◽  
Author(s):  
Lawrence J. Williams ◽  
B. Jagadish ◽  
Michael G. Lansdown ◽  
Michael D. Carducci ◽  
Eugene A. Mash
Keyword(s):  
Carboxylic Acid ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Organic Crystal

scholarly journals Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates

IUCrJ ◽  
2019 ◽  
Vol 6 (4) ◽  
pp. 630-634 ◽  
Author(s):  
U. B. Rao Khandavilli ◽  
Matteo Lusi ◽  
Patrick J. Frawley
Keyword(s):  
Mechanical Properties ◽  
Crystal Engineering ◽  
Weak Interactions ◽  
Molecular Crystals ◽  
Structural Features ◽  
Microscopic Structure ◽  
Bending Properties ◽  
Crystalline Materials ◽  
Area Of Interest ◽  
Macroscopic Plasticity

The investigation of mechanical properties in molecular crystals is emerging as a novel area of interest in crystal engineering. Indeed, good mechanical properties are required to manufacture pharmaceutical and technologically relevant substances into usable products. In such endeavour, bendable single crystals help to correlate microscopic structure to macroscopic properties for potential design. The hydrate forms of two anticonvulsant zwitterionic drugs, Pregabalin and Gabapentin, are two examples of crystalline materials that show macroscopic plasticity. The direct comparison of these structures with those of their anhydrous counterparts, which are brittle, suggests that the presence of water is critical for plasticity. In contrast, structural features such as molecular packing and anisotropic distribution of strong and weak interactions seem less important.

1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 153-162 ◽  
Author(s):  
Patrick M. J. Szell ◽  
Bulat Gabidullin ◽  
David L. Bryce
Keyword(s):  
Solid State ◽  
Crystal Engineering ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Lewis Base ◽  
Phosphonium Salts ◽  
Covalent Interaction ◽  
Framework Materials ◽  
Engineering Strategy ◽  
Triphenylphosphonium Bromide

Halogen bonding is the non-covalent interaction between the region of positive electrostatic potential associated with a covalently bonded halogen atom, named the σ-hole, and a Lewis base. Single-crystal X-ray diffraction structures are reported for a series of seven halogen-bonded cocrystals featuring 1,3,5-tris(iodoethynyl)-2,4,6-trifluorobenzene (1) as the halogen-bond donor, and bromide ions (as ammonium or phosphonium salts) as the halogen-bond acceptors: (1)·MePh3PBr, (1)·EtPh3PBr, (1)·acetonyl-Ph3PBr, (1)·Ph4PBr, (1)·[bis(4-fluorophenyl)methyl]triphenylphosphonium bromide, and two new polymorphs of (1)·Et3BuNBr. The cocrystals all feature moderately strong iodine–bromide halogen bonds. The crystal structure of pure [bis(4-fluorophenyl)methyl]triphenylphosphonium bromide is also reported. The results of a crystal engineering strategy of varying the size of the counter-cation are explored, and the features of the resulting framework materials are discussed. Given the potential utility of (1) in future crystal engineering applications, detailed NMR analyses (in solution and in the solid state) of this halogen-bond donor are also presented. In solution, complex13C and19F multiplets are explained by considering the delicate interplay between variousJcouplings and subtle isotope shifts. In the solid state, the formation of (1)·Et3BuNBr is shown through significant13C chemical shift changes relative to pure solid 1,3,5-tris(iodoethynyl)-2,4,6-trifluorobenzene.

Pillars of crystal engineering: crystal energies and symmetry operators

CrystEngComm ◽  
2018 ◽  
Vol 20 (18) ◽  
pp. 2511-2518 ◽  
Author(s):  
A. Gavezzotti
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Organic Crystal ◽  
Symmetry Operators ◽  
Lattice Energies

Molecular pairs with top-ranking interaction energy are sorted out for 1235 organic crystal structures, in relationship with the corresponding symmetry operators. Top pairing energies compare with 20–40% of the total lattice energies (see figure).

Organic Crystal Engineering of Thermosetting Cyanate Ester Monomers: Influence of Structure on Melting Point

2016 ◽  
Vol 16 (7) ◽  
pp. 4082-4093 ◽  
Author(s):  
Andrew J. Guenthner ◽  
Sean M. Ramirez ◽  
Michael D. Ford ◽  
Denisse Soto ◽  
Jerry A. Boatz ◽  
...  
Keyword(s):  
Melting Point ◽  
Crystal Engineering ◽  
Cyanate Ester ◽  
Organic Crystal

ChemInform Abstract: Crystal Engineering Strategy of Thiocyanates for Quadratic Nonlinear Optics. Hg3CdCl2(SCN)6 and Hg4CdBr4(SCN)6.

ChemInform ◽  
2010 ◽  
Vol 33 (37) ◽  
pp. no-no
Author(s):  
Alain Mosset ◽  
Muriel Bagieu-Beucher ◽  
Amelie Lecchi ◽  
Rene Masse ◽  
Julien Zaccaro
Keyword(s):  
Nonlinear Optics ◽  
Crystal Engineering ◽  
Engineering Strategy

Crystal Engineering Strategy for Quadratic Nonlinear Optics. Part 2. Hg(IO3)2.

ChemInform ◽  
2003 ◽  
Vol 34 (31) ◽  
Author(s):  
Bachir Bentria ◽  
Djamal Benbertal ◽  
Muriel Bagieu-Beucher ◽  
Alain Mosset ◽  
Julien Zaccaro
Keyword(s):  
Nonlinear Optics ◽  
Crystal Engineering ◽  
Engineering Strategy

Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 7. Crystal Packing of Piperazinediones Derived from 2-Amino-7-nitro-4-methoxyindan-2-carboxylic Acid

2008 ◽  
Vol 8 (9) ◽  
pp. 3257-3270 ◽  
Author(s):  
Deogratias Ntirampebura ◽  
Bhumasamudram Jagadish ◽  
Gary S. Nichol ◽  
Michael D. Carducci ◽  
Alice Dawson ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Organic Crystal
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