Results 161 to 170 of about 4,722,216 (249)

Solvent‐free thallium(I) tetrakis[3,5‐bis(trifluoromethyl)phenyl]borate: crystal structure, supramolecular interactions and anisotropic thermal expansion

Acta Crystallographica Section C, Volume 82, Issue 10, Page 619-626, October 2026.
The solvent‐free structure of the thallium(I) salt of the weakly coordinating anion tetrakis[3,5‐bis(trifluoromethyl)phenyl]borate, Tl[BC32H12F24], exhibits short Tl…F contacts and a supramolecular architecture governed by C—H…F hydrogen bonds and weak F…F and C—F…π interactions.
Johannes Stephan, Lena Schröck, E. Eja Petersen, Romy L. Ettlinger, Alexander Pöthig   +4 more
wiley   +1 more source

Hydrogen bonding in cocrystals of trans‐NiII(hfac)2(H2O)2

Acta Crystallographica Section C, Volume 82, Issue 10, Page 641-647, October 2026.
Two cocrystals of trans‐NiII(hfac)2(H2O)2 containing cocrystallized water or 1,2‐dimethoxybenzene were characterized by single‐crystal X‐ray diffraction. The hydrogen‐bonding networks in each cocrystal were compared to previously reported structures, revealing that NiII(hfac)2(H2O)2 is capable of forming a variety of hydrogen‐bond network motifs ...
Grace L. Clemmer, Caden W. York, Mackenzie G. Gray, Elisabeth M. Fatila, Alex Lovstedt   +4 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of phenylalanine hydrobromide

Olesia I. Kucheriv, Alexandra Bargan, Vadim Potaskalov, Oleksii Brusylovets, Олена В. Присяжна   +4 more
openalex   +1 more source

Partial Atomic Charges, Dipole Moments and Electrostatic Potentials

Journal of Computational Chemistry, Volume 47, Issue 25, September 30, 2026.
Partial atomic charges are essential yet ill‐defined quantities in computational chemistry. We benchmark six population‐analysis methods, including the newly developed DPOD scheme, against dipole‐moment reproduction, electrostatic‐potential accuracy, and chemical transferability across 37 molecules.
Jorge Vega Martín, Daniel G. Trabada, Diego Soler‐Polo, C. Roldán‐Piñero, Jesús I. Mendieta‐Moreno, José Ortega   +5 more
wiley   +1 more source

Crystal structures and Hirshfeld surface analyses of two precursors of the etoxazole metabolite 'R8'. [PDF]

Acta Crystallogr E Crystallogr Commun
Sowbhagya C, Mohan Kumar TM, Bhavya P, Shankara Prasad HJ, Harish Chinthal C, Yathirajan HS, Parkin S.   +6 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of luteolin dimethyl sulfoxide monosolvate. [PDF]

Acta Crystallogr E Crystallogr Commun
Xu J.
europepmc   +1 more source

A Two‐Dimensional Manganese(II) Coordination Polymer Constructed From Phthalate and Pyrazine Ligands: Synthesis, Crystal Structure, Hirshfeld Surface Analysis [PDF]

Gudrat M. Aliyeva, Namiq Q. Shikhaliyev, Sevinj Y. Rahmanova, Onur Şahın, Muhammad Tahir, Naila A. Imanova, Firuza B. Aliyeva, E. M. Mövsümov, Mehmet Akkurt, Afsun R. Sujayev   +9 more
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of hydro-nium 3,5-di-carb-oxy-benzene-sulfonate trihydrate. [PDF]

Acta Crystallogr E Crystallogr Commun
Inui K, Kashiwagi Y, Mitsuru T.
europepmc   +1 more source

Synthesis, Crystal Structure, Exploration of the Supramolecular Assembly Through Hirshfeld Surface Analysis of the Cadmium(II) Coordination Complexes Obtained From Sodium 5‐Selenoxo‐4,5‐dihydrotetrazol‐1‐ides [PDF]

Rizvan Kamil oglu Askerov, Muhammad Haroon Ashfaq, Muhammad Nawaz Tahir, Kleiman Grigory Mikhailovich, Gogin Konstantin Georgievich, Vladimir Kimovich Osmanov, Matsulevich Zhanna Vladimirovna, Victor Nikolaevich Khrustalev, Alexander Sergeevich Peregudov, А. В. Борисов   +9 more
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of 6-methyl-2,3-dihydro-1,3-benzothiazol-2-iminium 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate

Abduvali Khushbokov, Khayit Khudaynazarovich Turaev, Bekmurod Kh. Alimnazarov, Умбаров Ибрагим Амонович, Khurshid Tursunov, Odil Irgashevich Choriyev, Jamshid Ashurov   +6 more
openalex   +1 more source