P. Bombicz, IUCrJ (2024) 11, 1-2 The phenomenon and definition of isostructurality are discussed. It deserves reconsideration regarding the aspects of symmetry, measure of similarity and formation of supramolecular interactions. Investigation of isostructurality leads to a deeper understanding of closepackingprinciplesandcontributestotheabilityofcrystalengineering.Agiven packingmotifmay tolerate small molecular changes within a limit. Slight alterationsofacrystalpackingarrangementarecarriedoutinordertofine-tune thestructural andmacroscopicproperties, keepingthebalanceof thespatial requirementsandelectrostaticeffectsof thealteredmolecules inthecrystals, preservingtheirisostructurality.Evenso,thedefinitionofisostructuralityisnot explicitaboutseveral issues.Arethecorrespondingstructuresrequiredtohave the same stoichiometry, Z0, symmetryelements and the same spacegroup? Because it isnotobvious inthedefinition, studiesonstructureanalysisand softwarecalculatingvariousnumericaldescriptorsdevelopedforthequantitativecomparisonof thedegreeof similarityof isostructural crystalsself-define their criteria. The extent Read More …
Category: Selected publications
Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles.
Petra Bombicz*, Nóra V. May, Dániel Fegyverneki, Avirmed Saranchimeg, Laura Bereczki*, Cryst. Eng. Comm. 2020,22, 7193-7203 DOI: 10.1039/d0ce00410cInvited article to the themed issue on using “The Cambridge Structural Database – A wealth of knowledge gained from a million structures” inside back cover page. Impact factor: 3.382 (2019) Tools to describe isostructurality are important in the understanding of close packing principles and in the fine-tuning of crystal properties. In order to present how different methods work in practice, a series of Read More …
Relationship between Solid State Structure and Solution Stability of Copper(II) – Hydroxypyridinecarboxylate Complexes
Nóra V. May, G. Tamás Gál, Zsolt Szentendrei, László Korecz, Zoltán May, Maria Grazia Ferlin, Annalisa Dean, Petra Bombicz and Valerio B. Di Marco New J. Chem., 2019,43, 10699-10710 Abstract The complementary solid state/solution studies of the systematic series of bioactive ligands 3-hydroxy-1-methyl-4-pyridinecarboxylate (L1), 3-hydroxy-1,2,6-trimethyl-4-pyridinecarboxylate (L2), 4-hydroxy-1-methyl-3-pyridinecarboxylate (L3), 4-hydroxy-1,6-dimethyl-3-pyridinecarboxylate (L4), 4-hydroxy-1-(2-hydroxyethyl)-6-methyl-3-pyridinecarboxylate (L5) and 4-hydroxy-1-(2-carboxyethyl)-6-methyl-3-pyridinecarboxylate (L6) with copper(II) have been performed in order to design efficient chelating drugs for the treatment of metal overloading conditions. Single crystals of [Cu(L1)2(H2O)]·3H2O (1) (monomer) Read More …
Impact of copper and iron binding properties on the anticancer activity of 8-hydroxyquinoline derived Mannich bases
Veronika F. S. Pape, Nóra V. May, G. Tamás Gál, István Szatmári, Flóra Szeri, Ferenc Fülöp, Gergely Szakács* and Éva A. Enyedy* Dalton Trans., 2018, 47, 17032–17045 Abstract The anticancer activity of 8-hydroxyquinolines relies on complex formation with redox active copper and iron ions. Here we employ UV-visible spectrophotometry and EPR spectroscopy to compare proton dissociation and complex formation processes of the reference compound 8-hydroxyquinoline (Q-1) and three related Mannich bases to reveal possible correlations with biological activity. The studied Read More …
Polymorphism of a porous hydrogen bond assisted ionic organic framework
Dániel Vajk Horváth, Tamás Holczbauer,* Laura Bereczki, Roberta Palkó, Nóra Veronika May, Tibor Soós and Petra Bombicz CrystEngComm (2018), accepted for publication The polymorphism of a porous, non-covalently bonded ionic organic framework is reported. The framework is constructed by hydrogen bonding and anion⋯π interactions. In a solvatomorphic lattice, pyridine takes part in the framework formation. The role of molecular rigidity in framework construction is proven by analogous non-porous crystals, where polymorphism also appears. Full text
Expanding the Pillararene Chemistry: Synthesis and Application of a 10 + 1 Functionalized Pillar[5]arene
Márton Bojtár, András Simon, Petra Bombicz, and István Bitter Organic Letters (2017) 19 (17), 4528–4531 A novel functionality was introduced in the pillararene family by the Claisen rearrangement of monoallyl pillar[5]arene. This new key derivative can lead to the formation of a 10 + 1 functionalized derivative, a useful scaffold for further derivatization. Except for the previously known monodeprotection reaction, all steps proceed efficiently with high yields and easy separation. In addition, a solvent-responsive pseudo[1]rotaxane was synthesized based on this novel functionality. Read More …
The way from isostructurality to polymorphy. Where are the borders? The role of supramolecular interactions and crystal symmetries.
Petra Bombicz Crystallography Reviews, 23(2), 118-151, 2017. ABSTRACT To produce substances with required physico-chemical properties demands the recognition of structural features of materials. It includes polymorphism and isostructurality which are strongly related with intermolecular interactions and crystal symmetries. Fine tuning of structural properties can be achieved by the application of substituents or in the case of multi-component systems by the introduction of molecules of different sizes, shapes and chemical compositions. How far can a crystal structure tolerate small molecular changes? Read More …
Exploring the boundaries of direct detection and characterization of labile isomers – a case study of copper(II)–dipeptide systems
Eszter Tóth, Nóra V. May, Antal Rockenbauer, Gábor Peintler and Béla Gyurcsik Dalton Trans., 2017,46, 8157-8166 ABSTRACT The investigation of the linkage isomers of biologically essential and kinetically labile metal complexes in aqueous solutions poses a challenge, as these microspecies cannot be separately studied. Therefore, derivatives are commonly used to initially determine the stability or spectral characteristics of at least one of the isomers. Here we directly detect the isomers, describe the metal ion coordination sphere, speciation and thermodynamic parameters by Read More …
Structural, analytical and DSC references to resolution of 2-Methoxy-2-phenylacetic Acid with Chiral 1-Cyclohexylethylamines through Gas-Antisolvent Precipitation
Amit D. Zodge, Petra Bombicz, Edit Székely, György Pokol, János Madarász Thermochimica Acta, 648, 23-31, (2017) ABSTRACT The system of intermolecular interactions is very similar in the solid state of the chiral and racemic α-methoxyphenylacetic acids (α-MPAA) indicated by both Differential Scanning Calorimetry (DSC)and FTIR-spectroscopy, and even proved by single crystal structure determination. It makes the resolution of such a racemate compound challenging even by supercritical fluid xtraction. The chiral(S)-α-methoxyphenylacetic acid (1) crystallizes in orthorhombic crystal system (space group P212121,a Read More …
A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(II) core: solution equilibrium, structure and catecholase activity
Attila Szorcsik, Ferenc Matyuska, Attila Bényei, Nóra V. Nagy, Róbert K. Szilágyi and Tamás Gajda* Dalton Trans., 2016, 45, 14998-15012 ABSTRACT Copper(II) complexes of a polydentate tripodal ligand L × 3HCl (L = N,N’,N’’-tris(5-pyrazolylmethyl)-cis, cis-1,3,5-triaminocyclohexane) were characterized in both solution and solid states. Combined evaluation of potentiometric, UV-VIS, and EPR data indicated the formation of two mononuclear (CuHL, CuL) and three trinuclear (Cu3H−xL2, x = 2, 3, 4) complexes. The high stability and spectroscopic properties of the CuL species indicate Read More …