X-ray diffraction studies of 5-functionalized 1,2,3,4-tetrahydropyrimidin-2-ones(thiones): II. Molecular and crystal structures of 5-benzoyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione and ethyl 6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Abstract The molecular and crystal structures of the isotypic compounds tetramethyldiphosphane 1 and -diarsane 2 have been determined by single crystal X-ray diffraction (monoclinic; C2/m; Z = 2; 1/2: -155/-144 °C\a = 540.6(2)/555.8(2); b = 1131.0(6)/l 136.7(6); c -602.5(2)/612.8(2) pm;β = 97.31(3)/95.24(3)°;P-P 221.2(1)/As-As 242.9(1) pm). In accordance with the crystallographically imposed symmetry 2/m, the molecules adopt antiperiplanar conformation. Their crystal structures are closely related to those of the homologues tetramethyldistibane 3 [1] and -dibismuthane 4 [3]. As found for the latter compounds, the E -E units (E = P, As) are also aligned in linear chains, but the intermolecular E···E contacts (P···P 381/As···As 370 pm) do not allow any extended interaction between molecules, which otherwise would result in thermochromic effects.

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Crystal structure of salts luminol with Li, Na and K

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314089785 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C1021-C1021

Author(s):

Victor Rybakov ◽

Vladimir Chernyshev ◽

Ksenia Paseshnichenko ◽

Victor Sheludyakov

Keyword(s):

Crystal Structures ◽

New Drugs ◽

Crystal Data ◽

X Ray Diffraction ◽

Monoclinic System ◽

Orthorhombic System ◽

X Ray ◽

Anti Oxidant ◽

Molecular And Crystal Structures ◽

Dsc Method

The molecular and crystal structures of new drugs Tamerit® (A) and Galavit® (B) which possess high effective immunomodulator, anti-inflammatory and anti-oxidant properties, were studied by single crystal and powder X-ray diffraction methods. As shown, A and B are aminodihydrophtalazindion (luminol) sodium salts, but A - is a dihydrate form and B anhydrous one, moreover it is a mixture two different crystal phases B1 and B2. The phase transition B1 <---> B2 is not registered by DSC method [1]. Crystal data for A: monoclinic system with a = 8.3429(4), b = 22.0562(11), c =5.2825(2) Å, β = 99.893(3)o, V = 957.59(8) Å3, Z = 4, sp.gr. R21/s. Crystal data for B1: monoclinic system with a = 14.7157(18), b = 3.7029(19), c = 16.0233(15) Å, β = 116.682(13)o, V = 780.1(4) Å3, Z = 4, sp.gr. R21/s. Crystal data for B2: orthorhombic system with a = 27.7765(15), b = 3.3980(19), c = 8.1692(19) Å, V = 771.0(5) Å3, Z = 4, sp.gr. Pna21. As a continuation of this work, we studied by the same methods other luminol salts: with Li - monohydrate (C1) and anhydrous (C2) and with K - trihydrate (D1) and anhydrous (D2). Crystal data for C1: monoclinic system with a = 13.0311(15), b = 9.6002(7), c = 7.3227(7) Å, β = 101.320(9)o, V = 898.26(15) Å3, Z = 4, sp.gr. R21/s. Crystal data for C2: monoclinic system with a = 13.0979(14), b = 8.7537(12), c = 14.5358(17) Å, β = 107.061(16)o, V = 1593.3(4) Å3, Z = 8, sp.gr. C2/c. Crystal data for D1: monoclinic system with a = 10.6760(6), b = 14.2905(8), c = 7.4902(5) Å, β = 99.246(5)o, V = 1127.90(12) Å3, Z = 4, sp.gr. R21/s. Crystal data for D2: orthorhombic system with a = 27.3961(19), b = 3.6811(14), c = 8.6672(12) Å, V = 874.1(4) Å3, Z = 4, sp.gr. Pna21 [2]. All X-ray experiments were made at T = 295 K. The features of molecular and crystal structures are discussed.

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Synthesis, molecular, and crystal structures of 3d transition metal cyanocyclopentadienides [M(MeOH)n(H2O)4–n{C5(CN)4X}2] (M=Mn, Fe, Co, Ni, Cu, Zn; X=H, CN, NH2, NO2)

Zeitschrift für Naturforschung B ◽

10.1515/znb-2018-0175 ◽

2019 ◽

Vol 74 (1) ◽

pp. 109-118 ◽

Cited By ~ 1

Author(s):

Karlheinz Sünkel ◽

Dietmar Reimann ◽

Patrick Nimax

Keyword(s):

Hydrogen Bonding ◽

Transition Metal ◽

Crystal Structures ◽

Coordination Sphere ◽

Three Dimensional ◽

X Ray Diffraction ◽

X Ray ◽

Silver Salts ◽

Dimensional Network ◽

Molecular And Crystal Structures

AbstractThe reaction of the 3d transition metal dichlorides MCl2 (M=Mn, Fe, Co, Ni, Cu, Zn) with the silver salts of substituted tetracyanocyclopentadienides Ag+ [C5(CN)4X]− (X=CN, H, NH2 NO2) gives the complexes [M(MeOH/H2O)4{C5(CN)4)X}2]. Nine of these complexes were characterized by X-ray diffraction and it shows that they all are mononuclear with an octahedral M(N)2(O)4 coordination sphere. In the structures, extensive hydrogen bonding leads to dense three-dimensional network structures.

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On the Reaction of Hexachlorocyclotriphosphazene with Heptamethyldisilazane. Crystal Structure of P3N3Cl5{N(CH3)[Si(CH3)3]}

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20071407 ◽

2007 ◽

Vol 72 (10) ◽

pp. 1407-1419 ◽

Cited By ~ 2

Author(s):

Radka Voznicová ◽

Milan Alberti ◽

Jan Taraba ◽

Dalibor Dastych ◽

Pavel Kubáček ◽

...

Keyword(s):

Crystal Structure ◽

Experimental Data ◽

Dft Calculations ◽

Crystal Structures ◽

Elemental Analysis ◽

Molar Ratio ◽

Monoclinic Space Group ◽

X Ray Diffraction ◽

X Ray ◽

Molecular And Crystal Structures

The reaction of P3N3Cl6 (1) with heptamethyldisilazane in the molar ratio 1:1 leads to the formation of 2,4,4,6,6-pentachloro-N-methyl-N-(trimethylsilyl)cyclotriphosphazen-2-amine, P3N3Cl5{N(CH3)[Si(CH3)3]} (2). Compound 2 was characterized by elemental analysis and spectroscopically. Molecular and crystal structures of 2 were determined by X-ray diffraction. 2 is monoclinic, space group P21/n. Experimental data were compared with results of DFT calculations.

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Ligand Influences on the Supramolecular Chemistry of Simple Gold(I) Complexes: Mononuclear (Isonitrile)gold(I) Complexes

Zeitschrift für Naturforschung B ◽

10.1515/znb-1996-0606 ◽

1996 ◽

Vol 51 (6) ◽

pp. 790-800 ◽

Cited By ~ 41

Author(s):

Wolfgang Schneider ◽

Klaus Angermaier ◽

Alexander Sladek ◽

Hubert Schmidbaur

Keyword(s):

Solid State ◽

Crystal Structures ◽

Supramolecular Chemistry ◽

Phase System ◽

X Ray Diffraction ◽

Two Phase ◽

X Ray ◽

Molecular And Crystal Structures ◽

Halide Ligands

Abstract A series of (isonitrile)gold(I) complexes has been synthesized: (MeNC)AuX (X = Cl la, I lc), (t-BuNC)AuBr 2b. (PhNC)AuX (X = Cl 3a. Br 3b. I 3c. SCN 3d), (MesNC)AuCl 4a [mes=mesityl], and (MeOC(O)CH2NC)AuX (X = Cl 5a. Br 5b. I 5c. SCN 5d). The chlorides were prepared by the reaction of (Me2S)AuCl with equimolar amounts (or with an excess) of the corresponding isonitrile. The bromides, iodides and thiocyanates were obtained from the reaction of (RNC)AuCl with K+X- (X = Br, I, SCN) in the two-phase system H2O/CH2CI2. The molecular and crystal structures of la. 2b. 3a-c, 4a, and 5a-c have been determined by X-ray diffraction methods. In the solid state the molecules are aggregated through short Au-Au contacts into dimers (4a and 5c), chains (la, 2b and 3a-c) or sheets (5a and 5b). The influence of the isonitrile and halide ligands on the type and strength of the intermolecular Au-A u contacts is discussed

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Transmission electron microscope studies in special ceramics

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100108489 ◽

1978 ◽

Vol 36 (1) ◽

pp. 268-269

Author(s):

A. Zangvil ◽

L.J. Gauckler ◽

G. Schneider ◽

M. Rühle

Keyword(s):

Phase Diagrams ◽

Crystal Structures ◽

Thin Foil ◽

Limited Extent ◽

Complex Materials ◽

X Ray Diffraction ◽

X Ray ◽

Transmission Electron ◽

Electron Microscopes ◽

Lattice Resolution

The use of high temperature special ceramics which are usually complex materials based on oxides, nitrides, carbides and borides of silicon and aluminum, is critically dependent on their thermomechanical and other physical properties. The investigations of the phase diagrams, crystal structures and microstructural features are essential for better understanding of the macro-properties. Phase diagrams and crystal structures have been studied mainly by X-ray diffraction (XRD). Transmission electron microscopy (TEM) has contributed to this field to a very limited extent; it has been used more extensively in the study of microstructure, phase transformations and lattice defects. Often only TEM can give solutions to numerous problems in the above fields, since the various phases exist in extremely fine grains and subgrain structures; single crystals of appreciable size are often not available. Examples with some of our experimental results from two multicomponent systems are presented here. The standard ion thinning technique was used for the preparation of thin foil samples, which were then investigated with JEOL 200A and Siemens ELMISKOP 102 (for the lattice resolution work) electron microscopes.

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Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽

10.3390/cryst11070807 ◽

2021 ◽

Vol 11 (7) ◽

pp. 807

Author(s):

Ilya V. Kornyakov ◽

Sergey V. Krivovichev

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Structural Complexity ◽

Crystal Chemical ◽

X Ray Diffraction ◽

Complexity Measures ◽

X Ray ◽

The Family ◽

Similarities And Differences ◽

Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

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Building crystal structures of conjugated polymers through X‐ray diffraction and molecular modeling

SmartMat ◽

10.1002/smm2.1053 ◽

2021 ◽

Author(s):

Ze‐Fan Yao ◽

Qi‐Yi Li ◽

Hao‐Tian Wu ◽

Yi‐Fan Ding ◽

Zi‐Yuan Wang ◽

...

Keyword(s):

Molecular Modeling ◽

Conjugated Polymers ◽

Crystal Structures ◽

X Ray Diffraction ◽

X Ray

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The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

Inorganic Chemistry Frontiers ◽

10.1039/d0qi00933d ◽

2020 ◽

Vol 7 (21) ◽

pp. 4197-4221 ◽

Cited By ~ 1

Author(s):

Francisco Colmenero ◽

Jakub Plášil ◽

Jiří Sejkora

Keyword(s):

Mechanical Properties ◽

Hydrogen Bonding ◽

Diffraction Pattern ◽

Crystal Structures ◽

First Principles ◽

X Ray Diffraction ◽

Carbonate Minerals ◽

X Ray ◽

Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

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