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Crystal structure Hirshfeld surface

Synthesis, crystal structure, Hirshfeld surface and interaction energies analysis of 5-methyl-1,3-bis(3-nitrobenzyl)pyrimidine-2,4(1H,3H)-dione

Synthesis, crystal structure, Hirshfeld surface and interaction energies analysis of 5-methyl-1,3-bis(3-nitrobenzyl)pyrimidine-2,4(1H,3H)-dione

... the crystal structure, the Hirshfeld surface analysis and the interaction energies of 5-methyl-1,3-bis(3-nitrobenzyl)pyrimidine-2,4(1H, ...

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Crystal structure, Hirshfeld surface analysis and computational studies of thiazolidin-4-one derivative:(Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

Crystal structure, Hirshfeld surface analysis and computational studies of thiazolidin-4-one derivative:(Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

... 4. Hirshfeld Surface Analysis Hirshfeld surface (HS) analysis represents a unique approach towards an understanding of different interac- tions in the crystal structure and is a ...

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Crystal structure and Hirshfeld surface analysis of N-(2-(N-methylsulfamoyl)phenyl)formamide: Degradation product of 2-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide

Crystal structure and Hirshfeld surface analysis of N-(2-(N-methylsulfamoyl)phenyl)formamide: Degradation product of 2-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide

... molecular structure of N-(2-(N-methyl sulfamoyl)phenyl)formamide obtained from slow degradation of 2-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide during crystallization using single crystal X-ray ...

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A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

... the crystal structure analysis, vibrational spectroscopy investigation and DFT ...their crystal structures have been studied by means of single crystal X-ray ...Complementary Hirshfeld ...

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A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

... the crystal structure analysis, vibrational spectroscopy investigation and DFT ...their crystal structures have been studied by means of single crystal X-ray ...Complementary Hirshfeld ...

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Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4H-1, 2, 4-triazol-3-yl] sulfanyl} acetate

Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4H-1, 2, 4-triazol-3-yl] sulfanyl} acetate

... 4. Hirshfeld surface analysis To understand the different interactions and contacts in the crystal structure, it is necessary to represent Hirshfeld surface (HS) and generate ...

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Synthesis, crystal structure, spectroscopic study and Hirshfeld surface analysis of [Ni(C6H8N2)3]Cl2.2(H2O) (1)

Synthesis, crystal structure, spectroscopic study and Hirshfeld surface analysis of [Ni(C6H8N2)3]Cl2.2(H2O) (1)

... The crystal structure is stabilized by strong hydrogen bonds of N– H…Cl, O–H…Cl, C–H…Cl and π–π interactions to obtained three–dimensional ...and Hirshfeld surface (3D-HS) ...the ...

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Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis

Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis

... Three new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate (1), (C8H10NO2+·ClO4−), 4-(ammoniomethyl)carboxybenzene nitrate (2), (C8H10NO2+·NO3−), and 4-(ammonio[r] ...

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A pyrazole-containing copper coordination framework: an investigation into its Hirshfeld surface analysis, mgnetic behavior and biological activity

A pyrazole-containing copper coordination framework: an investigation into its Hirshfeld surface analysis, mgnetic behavior and biological activity

... The Hirshfeld surface analysis has showed the presence of diverse unconventional intermolecular interactions, namely N‒H…Cl, C‒H…Cl, C‒H…N, C‒H…H‒C and ...the crystal structure displaying a ...

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CO2–Hydroquinone Clathrate: Synthesis, Purification, Characterization and Crystal Structure

CO2–Hydroquinone Clathrate: Synthesis, Purification, Characterization and Crystal Structure

... stretching band (characteristic of intermolecular hydrogen bonds) around 3160 cm −1 in the FT-IR spectrum ( Figure 4 ) clearly show that the hydrogen bonding organic framework (HOF) is altered between the two HQ forms ...

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Role of crystal lattice structure in predicting fracture toughness

Role of crystal lattice structure in predicting fracture toughness

... which is the bond energy times the number of bonds per unit surface: Γ = 2γ s (2) The factor two, here, comes from the fact that breaking one bond creates two surface atoms. This formula sig- nificantly ...

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Crystal structure of pentacarbonyl(2,2-difluoropropanethioato-κ S )manganese(I)

Crystal structure of pentacarbonyl(2,2-difluoropropanethioato-κ S )manganese(I)

... the crystal, the methyl group occupies a pocket surrounded by O atoms of three carbonyl groups, C11 O11, C12 O12 and C14 O14, forming a two-dimensional network that develops parallel to (101); see Table 2 and ...

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Crystal structure of a cold-adapted class C beta-lactamase.

Crystal structure of a cold-adapted class C beta-lactamase.

... the crystal structure of a class C b-lactamase from a psychro- philic organism, Pseudomonas fluorescens, has been refined to ...solved crystal structures of psychrophilic proteins. The structure ...

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CO2–Hydroquinone Clathrate: Synthesis, Purification, Characterization and Crystal Structure

CO2–Hydroquinone Clathrate: Synthesis, Purification, Characterization and Crystal Structure

... The β form of HQ was first described by Powell and co- workers in the 1940s. 4 , 5 Figure 1 shows, as an example, a clathrate structure formed by HQ and xenon. 6 HQ molecules, in the presence of suitable guest ...

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Crystal structure of the C47S mutant of human peroxiredoxin 5

Crystal structure of the C47S mutant of human peroxiredoxin 5

... the crystal structure of the reduced form of the wild-type human peroxiredoxin 5, the presence of a benzoate ion in direct interaction with the peroxidatic cysteine (Cys 47) appeared as a rather intriguing ...

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Anomalous Crystal Symmetry Fractionalization on the Surface of Topological Crystalline Insulators

Anomalous Crystal Symmetry Fractionalization on the Surface of Topological Crystalline Insulators

... This setup itself does not break the mirror symmetry, and all local excitations can be gapped everywhere on the surface. Particularly, since the Z 2 topological order is not chiral, its edge can be gapped out by ...

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Crystal structure of a substrate-engaged SecY protein-translocation channel

Crystal structure of a substrate-engaged SecY protein-translocation channel

... increased by 0.013-0.017 upon deletion of any of the TMs of SecY or of the signal sequence helix. A similar increase was observed when the same analysis was performed for three different membrane proteins of similar size ...

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DIRECT METHODS FOR SINGLE-CRYSTAL STRUCTURE DETERMINATION OF COORDINATION COMPOUNDS

DIRECT METHODS FOR SINGLE-CRYSTAL STRUCTURE DETERMINATION OF COORDINATION COMPOUNDS

... The crystal structure determination with X-Ray diffraction provides very important information about the arrangement of the atoms in the crystalline compounds which can be [r] ...

1

Structure de la turbulence atmosphérique à proximité de la surface

Structure de la turbulence atmosphérique à proximité de la surface

... de surface mais un pic bien prononc´e, dans les distributions de pro- babilit´e, indique que les temps de s´eparation dominants ne d´ependent pas de la stratification ...

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Crystal structure and hydrogen graph motifs in Anilinium hydrogensulfat

Crystal structure and hydrogen graph motifs in Anilinium hydrogensulfat

... Zina Boutobba, Amani Direm, Wahiba Falek, Nourredine Benali-Cherif. Publication date[r] ...

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