Results 41 to 50 of about 9,534 (222)

Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr)

, 2021
International audienceWe report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,3,3-tetracyano-2 ...
Jelsch, Christian, Setifi, Zouaoui, Setifi, Fatima, Dege, Necmi, Ferjani, Hela, Glidewell, Christopher   +5 more
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Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2018
In the racemic title molecular salt, C17H17F6N2O+·C2ClF2O3 − (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the ...
Jámes L. Wardell, S.M.S.V. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
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Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid monohydrate, was isolated as a ...
Rajesh Kumar, K. Osahon Ogbeide, Mujeeb-Ur-Rehman, Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan, Purita Aroonchat, Kittipong Chainok   +2 more
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Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Synthesis, Structure and Hirshfeld Surface Analysis of Phosphine–Imidazolium Salt

, 2020
In the field of homogeneous catalysis, particularly in anti-Markovnikov hydration, sterically demanding phosphine ligand has found to be very effective. Here we report the crystal structure of a phosphine-imidazolium salt which crystallized in monoclinic
Violeta Jevtovic, Alexey Smarun, Rakesh Ganguly   +2 more
core   +1 more source

Transcript of Dissecting the Hirshfeld Surface

, 2023
The Hirshfeld surface was introduced by Spackman and Byrom in 1997, based on the Hirshfeld partitioning scheme for electronic contribution in molecular crystals. The Hirshfeld surface analysis and its fingerprint have become since then popular tools for visualization of intermolecular interactions and crystal packing.
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Hirshfeld Surface Analysis of Substituted Phenols

, 2016
The effect of para-substituents on the crystal packing of phenols has been investigated, for systems bearing nonpolar groups (tert-butyl and benzyl, compounds 1 and 2, respectively) and for methylene linked bis-phenol bearing polar nitro groups (compound
Karel J. Hartlieb (1367880), Alexandre N. Sobolev (1545346), Colin L. Raston (1964680), Adam D. Martin (831175)   +3 more
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Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation

, 2012
The crystal structures of an array of 2-R,4-oxo-[1,3-b]-naphthodioxanes (R = H, Me, Et, i-Pr, n-Bu, CCl3, i-propylideneglyceral) have been determined at 100 K, together with a more limited series of the isomeric 2-R,4-oxo-[1,3-a]-naphthodioxanes (R = Et,
Spackman, Mark A., White, Allan H., Dean, Pamela M., Skelton, Brian W., Allan H. White, Pamela M. Dean, Brian W. Skelton, Simon Grabowsky, Mark A. Spackman, Grabowsky, Simon, Alexandre N. Sobolev, Sobolev, Alexandre N.   +11 more
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Crystal structure and Hirshfeld surface analysis of pulcherrin J

Acta Crystallographica Section E Crystallographic Communications, 2017
The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
K. Osahon Ogbeide, Mujeeb-Ur-Rehman, J. Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +5 more
openaire   +3 more sources