Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br−3 and its one-dimensional polar polymorph

Armand Budzianowski, Vaclav Petřiček and Andrzej Katrusiak

IUCr 
Volume 9(5) (September 2022)
IUCrJ (2022). 9 [https://doi.org/10.1107/S2052252522006406]
Authorised by IUCr electronic reprint of the article (open access)

Abstract

The structure and stoichiometry of a new metal-free and ammonium-free compound [dabcoH2]2+H3O+Br3 (where [dabcoH2]2+ = 1,4-di­aza­bicyclo­[2.2.2]octane dication) correspond to the general formula ABX3 characteristic of perovskites. In enantiomorphic trigonal polymorph α of [dabcoH2]2+H3O+Br3, the corner-sharing [H3O]Br6 octahedra combine into a 3D framework embedding [dabcoH2]2+ dications in pseudo-cubic cages. In the more dense polymorph β, the face-sharing [H3O]Br6 octahedra form 1D polyanionic columns separated by [dabcoH2]2+ dications. These different topologies correlate with

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One Pot Efficient Synthesis of 1,3-di(Naphthalen-1-yl)Thiourea; X-Ray Structure, Hirshfeld Surface Analysis, Density Functional Theory, Molecular Docking and In-Vitro Biological Assessment

Muhammad Asam Raza, Kanwal Javaid, Umme Farwa, Anam Javaid, Muhammad Yaseen, Jan K. Maurin, Armand Budzianowski, Bushra Iqbal, Saba Ibrahim,

https://doi.org/10.1016/j.molstruc.2022.133989
Supplementary information

Highlights

  • A new thiourea has been prepared using one pot synthesis.
  • Structure elucidation was done with XRD.
  • In-Vitro enzyme inhibition and antibacterial assessments.
  • DFT and Docking studies used to compare experimental and theoretical calculations.

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High-Pressure Crystallographic Experiments with a CCD-Detector

Armand Budzianowski, Andrzej Katrusiak

High-Pressure Crystallography NATO Science Series Volume 140, 2004, pp 101-112
Proceedings of the NATO Advanced Study Institute, Erice, Italy, 4-15 June 2003
Series: Nato Science Series II: (closed), Vol. 140
Katrusiak, Andrzej, McMillan, Paul (Eds.)
DOI: 10.1007/978-1-4020-2102-2_7

Cover of the book: "High Pressure Crystallography" Eds.:. A. Katrusiak, P. McMillan

Cover of the book: „High Pressure Crystallography” Eds.:. A. Katrusiak, P. McMillan

ISBN: 978-1-4020-1954-8 (Print) 978-1-4020-2102-2 (Online)

Abstract

Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones

Aisha, Muhammad Asam Raza, Umme Farwa, Umer Rashid, Jan K.Maurin, Armand Budzianowski

https://doi.org/10.1016/j.molstruc.2022.132384

Highlights

• Three Thiazolidinone were prepared and characterized using FTIR, NMR and XRD techniques.
• In-Vitro enzyme inhibition assessments were checked in order to explore their biological importance.
• DFT and Docking studies were used to compare experimental and theoretical parameters.

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Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin

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Armand Budzianowski and Andrzej Katrusiak

Acta Crystallographica Section B
Structural Science
Volume 58, Part 1 (February 2002)
Acta Cryst. (2002). B58, 125-133 [doi:10.1107/S0108768101017955]

Abstract

Conformational disorder and inversions of the lactone ring induce structural transformations in the crystals of 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin, C14H18O3. The onset of ordering of the lactone ring at 300K proceeds continuously, changes the space group from P21/m to P21/c and doubles the unit cell; the abrupt inversion of the lactone rings at 225K changes the crystal translational symmetry in the (010) plane. The mechanism combining the molecular conformation and dynamics with the crystal structure, its symmetry, and phase transitions is presented.

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New Polar Phases of 1,4-Diazabicyclo[2.2.2]octane Perchlorate, An NH+···N Hydrogen-Bonded Ferroelectric

Anna Olejniczak, Michalina Anioła, Marek Szafrański, Armand Budzianowski and Andrzej Katrusiak

Cryst. Growth Des., 2013, 13 (7), pp 2872–2879 DOI: 10.1021/cg400276c

 

Graphical abstract

 

REPRINTED WITH PERMISSION FROM CRYST. GROWTH DES., 2013, 13 (7), PP 2872–2879 DOI: 10.1021/CG400276C. COPYRIGHT (2013) AMERICAN CHEMICAL SOCIETY.

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