Diffusion on (110) surface of molecular crystal pentaerythritol tetranitrate

Jian Wang; Ted Golfinopoulos; Richard H. Gee; Hanchen Huang

doi:10.1063/1.2709955

Advancing the use of Voronoi–Dirichlet polyhedra to describe interactions in organic molecular crystal structures by the example of galunisertib polymorphs

CrystEngComm ◽

10.1039/d0ce01535k ◽

2021 ◽

Author(s):

Viktor N. Serezhkin ◽

Anton V. Savchenkov

Keyword(s):

Crystal Structures ◽

Molecular Crystal ◽

Noncovalent Interactions ◽

Organic Molecular Crystal ◽

Universal Approach ◽

Structure Properties

The universal approach for studying structure/properties relationships shows that every polymorph of galunisertib is characterized with unique noncovalent interactions.

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A Robust, Porous and Solution-Processable Molecular Crystal Containing Multiple Donor-Acceptor Units

10.26434/chemrxiv.8969684.v1 ◽

2019 ◽

Author(s):

Shengxian Cheng ◽

Xiaoxia Ma, ◽

Yonghe He ◽

Jun He ◽

Matthias Zeller ◽

...

Keyword(s):

Molecular Crystal ◽

Bulk Sample ◽

Intermolecular Forces ◽

Close Packing ◽

Molecular Solids ◽

Molecular Scaffold ◽

Excellent Thermal Stability ◽

Crystalline Order ◽

Donor Acceptor ◽

Open Packing

We report a curious porous molecular crystal that is devoid of the common traits of related systems. Namely, the molecule does not rely on directional hydrogen bonds to enforce open packing; and it offers neither large concave faces (i.e., high internal free volume) to frustrate close packing, nor any inherently built-in cavity like in the class of organic cages. Instead, the permanent porosity (as unveiled by the X-ray crystal structure and CO<sub>2</sub> sorption studies) arises from the strong push-pull units built into a Sierpinski-like molecule that features four symmetrically backfolded (<b>SBF</b>) side arms. Each side arm consists of the 1,1,4,4-tetracyanobuta-1,3-diene acceptor (TCBD) coupled with the dimethylaminophenyl donor, which is conveniently installed by a cycloaddition-retroelectrocyclization (CA-RE) reaction. Unlike the poor/fragile crystalline order of many porous molecular solids, the molecule here readily crystallizes and the crystalline phase can be easily deposited into thin films from solutions. Moreover, both the bulk sample and thin film exhibit excellent thermal stability with the porous crystalline order maintained even at 200 °C. The intermolecular forces underlying this robust porous molecular crystal likely include the strong dipole interactions and the multiple C···N and C···O short contacts afforded by the strongly donating and accepting groups integrated within the rigid molecular scaffold.

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Synthesis, molecular, crystal and electronic structure of [(C6H6)RuCl2(picoline)]

Polyhedron ◽

10.1016/j.poly.2006.02.016 ◽

2006 ◽

Vol 25 (13) ◽

pp. 2519-2524 ◽

Cited By ~ 10

Author(s):

J.G. Małecki ◽

M. Jaworska ◽

R. Kruszynski

Keyword(s):

Electronic Structure ◽

Molecular Crystal ◽

Crystal And Electronic Structure

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About the Azido Derivatives of Pentaerythritol Tetranitrate

Propellants Explosives Pyrotechnics ◽

10.1002/prep.202000265 ◽

2021 ◽

Author(s):

Tobias Lenz ◽

Thomas M. Klapötke ◽

Moritz Mühlemann ◽

Jörg Stierstorfer

Keyword(s):

Pentaerythritol Tetranitrate ◽

Derivatives Of

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In situ nanoscale visualization of solvent effects on molecular crystal surfaces

CrystEngComm ◽

10.1039/d1ce00209k ◽

2021 ◽

Author(s):

Mikkel Herzberg ◽

Anders Støttrup Larsen ◽

Tue Hassenkam ◽

Anders Østergaard Madsen ◽

Jukka Rantanen

Keyword(s):

Solid Solution ◽

Solvent Effects ◽

Molecular Crystal ◽

Rational Design ◽

Molecular Level ◽

Molecular Crystals ◽

Crystal Surfaces ◽

Solution Interface ◽

Atomic Force

Solvents can dramatically affect molecular crystals. Obtaining favorable properties for these crystals requires rational design based on molecular level understanding of the solid-solution interface. Here we show how atomic force...

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Crystal-to-Crystal Transformation from K2[Co(C2O4)2(H2O)2]·4H2O to K2[Co(μ-C2O4)(C2O4)]

Magnetochemistry ◽

10.3390/magnetochemistry7060077 ◽

2021 ◽

Vol 7 (6) ◽

pp. 77

Author(s):

Bin Zhang ◽

Yan Zhang ◽

Guangcai Chang ◽

Zheming Wang ◽

Daoben Zhu

Keyword(s):

Hydrogen Bond ◽

Physical Properties ◽

Crystal Structures ◽

Molecular Crystal ◽

Trigonal Prism ◽

Space Group ◽

Cell Parameters ◽

Oxalate Anion ◽

Crystal Transformation ◽

Antiferromagnetic Ordering

Crystal-to-crystal transformation is a path to obtain crystals with different crystal structures and physical properties. K2[Co(C2O4)2(H2O)2]·4H2O (1) is obtained from K2C2O4·2H2O, CoCl2·6H2O in H2O with a yield of 60%. It is crystallized in the triclinic with space group P1 and cell parameters: a = 7.684(1) Å, b = 9.011(1) Å, c = 10.874(1) Å, α = 72.151(2)°, β = 70.278(2)°, γ = 80.430(2)°, V = 670.0(1) Å3, Z = 2 at 100 K. 1 is composed of K+, mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. Co2+ is coordinated by two bidentated oxalate anion and two H2O in an octahedron environment. There is a hydrogen bond between mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. K2[Co(μ-C2O4)(C2O4)] (2) is obtained from 1 by dehydration. The cell parameters of 2 are a = 8.460(5) Å, b = 6.906 (4) Å, c = 14.657(8) Å, β = 93.11(1)°, V = 855.0(8) Å3 at 100 K, with space group in P2/c. It is composed of K+ and zigzag [Co(μ-C2O4)(C2O42−]n chain. Co2+ is coordinated by two bisbendentate oxalate and one bidentated oxalate anion in trigonal-prism. 1 is an antiferromagnetic molecular crystal. The antiferromagnetic ordering at 8.2 K is observed in 2.

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The crystal structure of the first ether solvate of hexaphenyldistannane [(Ph3Sn)2 • 2 THF]

Main Group Metal Chemistry ◽

10.1515/mgmc-2020-0001 ◽

2020 ◽

Vol 43 (1) ◽

pp. 1-6 ◽

Cited By ~ 2

Author(s):

Jonathan O. Bauer

Keyword(s):

Crystal Structure ◽

Inclusion Compounds ◽

Molecular Crystal ◽

Structural Features ◽

Structural Investigations ◽

Crystal Solvates

AbstractStructural investigations of molecular crystal solvates can provide important information for the targeted crystallization of particular inclusion compounds. Here, the crystal structure of the first ether solvate of hexaphenyldistannane [(Ph3Sn)2 • 2 THF] is reported. Structural features in terms of host-guest interactions and in the context of the previously reported polymorphs and solvates of (Ph3Sn)2 are discussed.

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