Results 91 to 100 of about 19,829 (269)
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability [PDF]
, 2014 C
Ayers, Paul W +3 more
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Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]
, 1983 In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
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Synthesis, characterization, X-ray crystal structure and Hirshfeld surface analysis of Ni(II) complex of 1,2-bis(pyridin-2-ylmethylene)hydrazine [PDF]
, 2022 Meman Sahu +3 more
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Discover Applied SciencesEfavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational ...
Tirth Raj Paneru +2 more
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Acta Crystallographica Section E: Crystallographic Communications, 2016 The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an ...
See Mun Lee +3 more
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Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2017 In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxylate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°.
Jámes L. Wardell +2 more
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Distribution of Caustic-Crossing Intervals for Galactic Binary-Lens Microlensing Events [PDF]
, 1999 Detection of caustic crossings of binary-lens gravitational microlensing events is important because by detecting them one can obtain useful information both about the lens and source star.
Han, Cheongho +2 more
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Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate
Asian Journal of Chemistry, 2019 The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature.
F. Mary Anjalin +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2016 The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°.
Enis Nadia Md Yusof +3 more
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Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]
, 2019 Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
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