Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate

The molecular and crystal structure of 1H-1,2,4-triazolium perchlorate, C2H4N3 +·ClO4 −, was determined as detailed crystallographic data had not been available previously. The structure has monoclinic (P21/m) symmetry. It is of interest in the field of energetic compounds because nitrogen-rich azoles are the backbone of high-density energetic compounds, and salt-based energetic materials can exhibit preferential energy-release behaviour. The bond angles of the 1,2,4-triazolium cation in this study were similar to those of a cationic triazole ring reported previously and were different from those of the neutral triazole ring. This study contributes to the available data that can be used to analyse the relationship between the structures and properties of energetic materials.

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Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

Powder Diffraction ◽

10.1154/1.3478411 ◽

2010 ◽

Vol 25 (3) ◽

pp. 247-252 ◽

Cited By ~ 3

Author(s):

F. Laufek ◽

J. Návrátil

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Rietveld Method ◽

Crystallographic Data ◽

Powder Diffraction Data ◽

X Ray ◽

Crystallographic Study ◽

Related Phase ◽

The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

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Crystallographic study of a heteroleptic chloroberyllium borohydride carbodicarbene complex

Zeitschrift für Naturforschung B ◽

10.1515/znb-2020-0033 ◽

2020 ◽

Vol 75 (5) ◽

pp. 497-501 ◽

Cited By ~ 2

Author(s):

Jacob E. Walley ◽

Diane A. Dickie ◽

Robert J. Gilliard

Keyword(s):

Crystal Structure ◽

Crystallographic Data ◽

Triclinic Space Group ◽

Synthesis And Crystal Structure ◽

Space Group ◽

Unique Data ◽

Crystallographic Study ◽

Group 2

AbstractInterest in beryllium, the lightest member of group 2 elements, has grown substantially within the synthetic community. Herein, we report the synthesis and crystal structure of a heteroleptic haloberyllium borohydride bis(1-isopropyl-3-methyl-benzimidazol-2-ylidene)methane ‘carbodicarbene’ (CDC) complex [(CDC)BeCl(BH4)]. Crystallographic data: Triclinic space group P1̅, a = 8.8695(14), b = 12.394(2), c = 16.844(3) Å, α = 102.395(4), β = 96.456(4), γ = 99.164(4)°, wR2 (all data) = 0.2706 for 6720 unique data and 357 refined parameters.

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A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

Scientific Research Journal ◽

10.24191/srj.v9i2.9410 ◽

2012 ◽

Vol 9 (2) ◽

pp. 87

Author(s):

Mohd Abdul Fatah Abdul Manan ◽

M. Ibrahim M. Tahir ◽

Karen A. Crouse ◽

Fiona N.-F. How ◽

David J. Watkin

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Solvent Molecule ◽

Site Occupancy ◽

Unit Cell Parameters ◽

Intermolecular Hydrogen Bonds ◽

Triclinic Space Group ◽

Cell Parameters ◽

Crystallographic Study ◽

Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

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Research on the Ignition Height and Reaction Flame Temperature of PTFE/Al/Si/CuO with Different Mass Ratios of PTFE/Si

Materials ◽

10.3390/ma14133464 ◽

2021 ◽

Vol 14 (13) ◽

pp. 3464

Author(s):

Xuan Zou ◽

Jingyuan Zhou ◽

Xianwen Ran ◽

Yiting Wu ◽

Ping Liu ◽

...

Keyword(s):

Energy Release ◽

High Speed ◽

Flame Temperature ◽

Sintering Process ◽

Release Process ◽

Reactive Material ◽

Temperature Changes ◽

Release Capacity ◽

Mass Ratios ◽

The Relationship

Recent studies have shown that the energy release capacity of Polytetrafluoroethylene (PTFE)/Al with Si, and CuO, respectively, is higher than that of PTFE/Al. PTFE/Al/Si/CuO reactive materials with four proportions of PTFE/Si were designed by the molding–sintering process to study the influence of different PTFE/Si mass ratios on energy release. A drop hammer was selected for igniting the specimens, and the high-speed camera and spectrometer systems were used to record the energy release process and the flame spectrum, respectively. The ignition height of the reactive material was obtained by fitting the relationship between the flame duration and the drop height. It was found that the ignition height of PTFE/Al/Si/CuO containing 20% PTFE/Si is 48.27 cm, which is the lowest compared to the ignition height of other Si/PTFE ratios of PTFE/Al/Si/CuO; the flame temperature was calculated from the flame spectrum. It was found that flame temperature changes little for the same reactive material at different drop heights. Compared with the flame temperature of PTFE/Al/Si/CuO with four mass ratios, it was found that the flame temperature of PTFE/Al/Si/CuO with 20% PTFE/Si is the highest, which is 2589 K. The results show that PTFE/Al/Si/CuO containing 20% PTFE/Si is easier to be ignited and has a stronger temperature destruction effect.

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Regulating safety and energy release of energetic materials by manipulation of molybdenum disulfide phase

Chemical Engineering Journal ◽

10.1016/j.cej.2021.128603 ◽

2021 ◽

Vol 411 ◽

pp. 128603

Author(s):

Xu Zhao ◽

Zijian Li ◽

Jianhu Zhang ◽

Feiyan Gong ◽

Bin Huang ◽

...

Keyword(s):

Energy Release ◽

Molybdenum Disulfide ◽

Energetic Materials

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Crystal structure of 3-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1H)-one and 3-benzyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1H)-one from synchrotron X-ray diffraction

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989017017479 ◽

2018 ◽

Vol 74 (1) ◽

pp. 10-14

Author(s):

Flavien A. A. Toze ◽

Vladimir P. Zaytsev ◽

Lala V. Chervyakova ◽

Elisaveta A. Kvyatkovskaya ◽

Pavel V. Dorovatovskii ◽

...

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Axial Position ◽

Isatoic Anhydride ◽

X Ray Diffraction ◽

X Ray ◽

Bond Angles ◽

Pyramidal Geometry ◽

Three Component Reaction ◽

Racemic Crystals

The chiral title compounds, C21H18N2O2, (I), and C21H18N2OS, (II) – products of the three-component reaction between benzylamine, isatoic anhydride and furyl- or thienyl-acrolein – are isostructural and form isomorphous racemic crystals. The tetrahydropyrimidine ring in (I) and (II) adopts a sofa conformation. The amino N atom has a trigonal–pyramidal geometry [sum of the bond angles is 347.0° for both (I) and (II)], whereas the amido N atom is flat [sum of the bond angles is 359.3° for both (I) and (II)]. The furyl- and thienylethenyl substituents in (I) and (II) are planar and the conformation about the bridging C=C bond isE. These bulky fragments occupy the axial position at the quaternary C atom of the tetrahydropyrimidine ring, apparently, due to steric reasons. In the crystals, molecules of (I) and (II) form hydrogen-bonded helicoidal chains propagating along [010] by strong intermolecular N—H...O hydrogen bonds.

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Synthesis and Crystal Structure of Zr2Te. Distinctions in Bonding to Isotypic Sc2Te and the Relationship to the Structures of Congeneric Hf2Te and Zr2Se

Inorganic Chemistry ◽

10.1021/ic990024a ◽

1999 ◽

Vol 38 (14) ◽

pp. 3377-3383 ◽

Cited By ~ 13

Author(s):

Gissur Örlygsson ◽

Bernd Harbrecht

Keyword(s):

Crystal Structure ◽

Synthesis And Crystal Structure ◽

The Relationship

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Crystal structure, powder X-Ray diffraction, Hirshfeld, thermal, Infrared-Raman studies, and symmetry analysis of the relationship between the novel tetragonal [(CH3)4N]2SiF6 and the cubic Fm3m antifluorite structure

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131455 ◽

2021 ◽

pp. 131455

Author(s):

A. Ouasri ◽

A. Rhandour ◽

M. Saadi ◽

L. El Ammari

Keyword(s):

Crystal Structure ◽

Thermal Infrared ◽

Symmetry Analysis ◽

The Novel ◽

X Ray Diffraction ◽

X Ray ◽

The Relationship

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Generation of an Isogenic Collection of Yeast Actin Mutants and Identification of Three Interrelated Phenotypes

Genetics ◽

10.1093/genetics/157.2.533 ◽

2001 ◽

Vol 157 (2) ◽

pp. 533-543

Author(s):

Johanna L Whitacre ◽

Dana A Davis ◽

Kurt A Toenjes ◽

Sharon M Brower ◽

Alison E M Adams

Keyword(s):

Crystal Structure ◽

Growth Rates ◽

Small Region ◽

Wild Type ◽

Large Collection ◽

Growth Defects ◽

Cytoskeletal Function ◽

Highly Correlated ◽

The Relationship ◽

Mutant Cells

Abstract A large collection of yeast actin mutations has been previously isolated and used in numerous studies of actin cytoskeletal function. However, the various mutations have been in congenic, rather than isogenic, backgrounds, making it difficult to compare the subtle phenotypes that are characteristic of these mutants. We have therefore placed 27 mutations in an isogenic background. We used a subset of these mutants to compare the degree to which different actin alleles are defective in sporulation, endocytosis, and growth on NaCl-containing media. We found that the three phenotypes are highly correlated. The correlations are specific and not merely a reflection of general growth defects, because the phenotypes are not correlated with growth rates under normal conditions. Significantly, those actin mutants exhibiting the most severe phenotypes in all three processes have altered residues that cluster to a small region of the actin crystal structure previously defined as the fimbrin (Sac6p)-binding site. We examined the relationship between endocytosis and growth on salt and found that shifting wild-type or actin mutant cells to high salt reduces the rate of α-factor internalization. These results suggest that actin mutants may be unable to grow on salt because of additive endocytic defects (due to mutation and salt).

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