Results 31 to 40 of about 14,768 (224)
Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O42−·CH3CH2OH, (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium butanedioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letterL, a ...
Jámes L. Wardell +2 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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Synthesis, crystal structure and Hirshfeld surface analysis of new phosphoric triamide [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2 [PDF]
شیمی کاربردی روز, 2016 In present work, new phosphoric triamide N-(2-fluorobenzoyl)-N′,N"-diisopropylphosphoric triamide, [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2, was synthesized and characterized by X-ray crystallography analysis.
Atekeh Tarahhomi +2 more
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Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]
, 2015 We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki +3 more
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Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2018 The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli +5 more
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Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]
, 2020 The excessive emissions of carbon dioxide (CO$_2$) into the atmosphere threaten to shift the CO$_2$ cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, Luca M. +7 more
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Acta Crystallographica Section E: Crystallographic Communications, 2018 The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2022 The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng +3 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 +5 more
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