Results 181 to 190 of about 9,534 (222)

Crystal structure and Hirshfeld surface analyses, inter-action energy calculations and energy frameworks of 2-(anthracen-10-yl)-1<i>H</i>-benzo[<i>d</i>]imidazole. [PDF]

Acta Crystallogr E Crystallogr Commun
Eltayeb NE, Almehmadi YA, Hökelek T, Lasri J, McKay AP.   +4 more
europepmc   +1 more source

Erratum: Crystal structure and Hirshfeld surface analysis of 1-[(benzyl-dimethyl-sil-yl)meth-yl]-1-ethyl-piperidin-1-ium ethane-sulfonate. Corrigendum. [PDF]

Acta Crystallogr E Crystallogr Commun
Kirchhoff JL, Koller SG, Louven K, Strohmann C.   +3 more
europepmc   +1 more source

Structure-Property Relationships in Zwitterionic Pyridinium-Triazole Ligands: Insights from Crystal Engineering and Hirshfeld Surface Analysis. [PDF]

Int J Mol Sci
Delgado GE, Cisterna J, Llanos J, Pulido R, Naveas N, Narea P, Amo-Ochoa P, Zamora F, León Y, Brito I.   +9 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks of <i>C</i>-anthracen-9-yl-<i>N</i>-methyl aldo-nitrone. [PDF]

Acta Crystallogr E Crystallogr Commun
Lasri J, Zayed MM, Almehmadi YA, Eltayeb NE, Hökelek T, McKay AP.   +5 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexa-hydro-1<i>H</i>-cyclohepta-[<i>b</i>]pyridine-3-carbo-nitrile. [PDF]

Acta Crystallogr E Crystallogr Commun
Rajapandiyan U, Rajkumar M, Manikandan H, Rajathi V, Selvanayagam S.   +4 more
europepmc   +1 more source

Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products [PDF]

Molecules, 2020
We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H ...
Farid N Naghiyev, Jonathan Cisterna, Ali N Khalilov   +2 more
exaly   +4 more sources

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Hirshfeld surface analysis

CrystEngComm, 2009
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close
Mark A. Spackman, Dylan Jayatilaka
openaire   +1 more source

Hirshfeld surface analysis of new phosphoramidates

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, 2013
Hirshfeld surfaces and two-dimensional fingerprint plots are used to visualize and analyze intermolecular interactions in six new phosphoramidate structures, [2,6-F2-C6H3C(O)NH]P(O)[X]2 {X = N(C2H5)2 (1), [X]2 = NHCH2C(CH3)2CH2NH and with one CH3OH solvated molecule (2)}, [C6H5O]2P(O)Y [Y = NC4H8O (3), NHC6H4(3-Br) (4)] and [Z]2P(O)OP(O)[Z]2 [Z = N(CH3)
Atekeh, Tarahhomi, Mehrdad, Pourayoubi, James A, Golen, Poorya, Zargaran, Behrouz, Elahi, Arnold L, Rheingold, Marco A, Leyva Ramírez, Teresa, Mancilla Percino   +7 more
openaire   +2 more sources

Hirshfeld surfaces as approximations to interatomic surfaces

The Journal of Chemical Physics, 2002
A simple algebraic model is used to show that Hirshfeld surfaces in condensed phases may be understood as approximations to the interatomic surfaces of the theory of atoms in molecules. The conditions under which this similarity is valid are explored, and both kinds of surfaces are calculated in the LiF and CS2 crystals to illustrate the main results ...
A. Martı́n Pendás, V. Luaña, L. Pueyo, E. Francisco, P. Mori-Sánchez   +4 more
openaire   +1 more source

Hirshfeld Surface Analysis of a Zn(II) Polymer

Координационная химия, 2015
A new Zn-based complex with oxalate, namely [NH2(CH3)2][Zn(Ox)1.5] · DMF · H2O (I) (Ox = oxalate), has been synthesized and structurally characterized. Single-crystal X-ray analysis of compound I reveals that the Ox ligand links the Zn(II) center, generating an intricate 2D classical honeycomb-like architecture (CIF file CCDC no. 1028787).
J. Wang, X. R. Wu, W. P. Wu, J. Q. Liu, A. Kumar   +4 more
openaire   +1 more source