scholarly journals An unexpected oxidation: NaK5Cl2(S2O6)2revisited

2017 ◽  
Vol 73 (2) ◽  
pp. 188-191
Author(s):  
William T. A. Harrison ◽  
M. John Plater
Keyword(s):  
Organic Synthesis ◽  
Three Dimensional ◽  
Chloride Ions ◽  
Potassium Ions ◽  
Inversion Symmetry ◽  
Sodium Ions ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Super Cell ◽  
Unexpected Product

The title compound, NaK5Cl2(S2O6)2[systematic name: sodium pentapotassium dichloride bis(dithionate)], arose as an unexpected product from an organic synthesis that used dithionite (S2O42−) ions as a reducing agent to destroy excess permanganate ions. Compared to the previous study [Stanley (1953).Acta Cryst.6, 187–196], the present tetragonal structure exhibits a root 2a× root 2a×csuper-cell due to subtle changes in the orientations of the dithionate anions. The structure can be visualized as a three-dimensional framework of [001] columns of alternatingtrans-NaO4Cl2and KO4Cl2octahedra cross-linked by the dithionate ions with the interstices occupied by KO6Cl2polyhedra to generate a densely packed three-dimensional framework. The asymmetric unit comprises two sodium ions (site symmetries 4 and -4, four potassium ions (site symmetries = -4, 4, 1 and 1), three chloride ions (site symmetries = 4, 4 and 2) and two half-dithionate ions (all atoms on general positions). Both dithionate ions are completed by crystallographic inversion symmetry. The crystal chosen for data collection was found to be rotationally twinned by 180° about the [100] axis in reciprocal space with a 0.6298 (13):0.3702 (13) domain ratio.

scholarly journals The crystal structure of the triclinic polymorph of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene

2019 ◽  
Vol 75 (12) ◽  
pp. 1947-1951
Author(s):  
Alexander E. Sedykh ◽  
Dirk G. Kurth ◽  
Klaus Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Lewis Acid ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Acta Cryst

The title triclinic polymorph (Form I) of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene, C36H24N6, was formed in the presence of the Lewis acid yttrium trichloride in an attempt to obtain a coordination compound. The crystal structure of the orthorhombic polymorph (Form II), has been described previously [Fernandes et al. (2010). Acta Cryst. E66, o3241–o3242]. The asymmetric unit of Form I consists of half a molecule, the whole molecule being generated by inversion symmetry with the central benzene ring being located about a crystallographic centre of symmetry. The side pyridine rings of the 2,2′:6′,2′′-terpyridine (terpy) unit are rotated slightly with respect to the central pyridine ring, with dihedral angles of 8.91 (8) and 10.41 (8)°. Opposite central pyridine rings are coplanar by symmetry, and the angle between them and the central benzene ring is 49.98 (8)°. The N atoms of the pyridine rings inside the terpy entities, N...N...N, lie in trans–trans positions. In the crystal, molecules are linked by C—H...π and offset π–π interactions [intercentroid distances are 3.6421 (16) and 3.7813 (16) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of a new monoclinic polymorph ofN-(4-methylphenyl)-3-nitropyridin-2-amine

2014 ◽  
Vol 70 (8) ◽  
pp. 58-61
Author(s):  
Aina Mardia Akhmad Aznan ◽  
Zanariah Abdullah ◽  
Vannajan Sanghiran Lee ◽  
Edward R. T. Tiekink
Keyword(s):  
Three Dimensional ◽  
Basis Set ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Common Features ◽  
Compound C ◽  
B3lyp Level ◽  
The Common ◽  
Independent Molecules

The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, withZ′ = 4) of the previously reported monoclinic (P21/c, withZ′ = 2) form [Akhmad Aznanet al.(2010).Acta Cryst.E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of asyndisposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p) basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2)–3.916 (2) Å].

scholarly journals Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3

2018 ◽  
Vol 74 (11) ◽  
pp. 1547-1552
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Jörg Daniels
Keyword(s):  
Positive Charge ◽  
Three Dimensional ◽  
Radical Cations ◽  
Inversion Symmetry ◽  
Formula Unit ◽  
Crystalline Modification ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Hirshfeld Analysis ◽  
Centrosymmetric Dimers

The reaction between 4,5,6,7-tetrahydro-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (common name: 4,4′,5,5′,6,6′,7,7′-octahydrodibenzotetrathiafulvalene, OMTTF) and an excess of iodine in tetrahydrofuran (THF) yielded the respective radical organic polyiodide salt, C14H16S4 +·I3 −. The asymmetric unit contains one and a half formula unit of both the cation and the anion, with the half-ions completed through inversion symmetry. The (OMTTF^\bullet+) positive charge can be assigned by the bond distances and the planar structure of the C2S2C=CS2C2 central fragment. In the crystal, trimers of triiodide anions are connected through secondary intermolecular I...I interactions into almost linear I9 3− polyanions. The non-centrosymmetric OMTTF radical cations are linked by S...S interactions into centrosymmetric dimers, while the centrosymmetric OMTTF cations remain as discrete units. The (OMTTF^\bullet+) radical cations and the triiodide anions are linked by weak C—H...I and C—H...S interactions into a three-dimensional network. This work reports the fourth crystalline modification of the C14H16S4^\bullet+·I3 − salt. The three previous modifications were obtained from a mixture of acetonitrile and toluene [Konarev et al. (2005). Synth. Met. 151, 231–238].

scholarly journals Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane

IUCrData ◽  
2019 ◽  
Vol 4 (8) ◽  
Author(s):  
Patrick Butler
Keyword(s):  
Hydrogen Bonds ◽  
Electron Density ◽  
Three Dimensional ◽  
The Other ◽  
Dimensional Structure ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Three Dimensional Structure

The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H...O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure.

scholarly journals Biochemical and Molecular Studies on the Role of Rosemary (Rosmarinus officinalis) Extract in Reducing Liver and Kidney Toxicity Due to Etoposide in Male Rats

2019 ◽  
pp. 1-11
Author(s):  
Majd Almakhatreh ◽  
Ezar Hafez ◽  
Ehab Tousson ◽  
Ahmed Masoud
Keyword(s):  
Dna Damage ◽  
Calcium Ions ◽  
Chloride Ions ◽  
Male Rats ◽  
Control Group ◽  
Potassium Ions ◽  
Sodium Ions ◽  
Total Proteins ◽  
Kidney Toxicity ◽  
Liver And Kidney

Aims: Etoposide (Vepesid) is chemotherapeutic drugs that inhibit topoisomerase II activity and long been used for treatment of human malignancies, where it is a semi-synthetic compound derived from the plant Podophyllum peltatum. The current study was designed to investigate the possible protective effect of rosemary extract against Etoposide -induced changes in liver and kidney functions, and DNA damage in rats. Materials and Methods: A total of 50 male Wistar albino rats were divided randomly into four groups (1st group was control; 2nd group was treated with rosemary, 3rd group was received etoposide, and 4th & 5th groups was co- and post treated groups respectively). Results: The administration of Etoposide revealed a significant increase in serum ALT, AST, ALP, creatinine, urea, potassium ions, chloride ions, and DNA damage. In contrast; a significant decrease in albumen, total proteins, sodium ions, and calcium ions were when compared with control group. This increased in ALT, AST, ALP, creatinine, urea, potassium ions, chloride ions, and DNA damage was reduced after administration of rosemary when co-treated with etoposide (G4), or post-treated after etoposide  (G5) for four weeks with lowest damage in G4. Also, this decreased in albumen, total proteins, sodium ions, and calcium ions was increased after administration of rosemary when co-treated with etoposide (G4), or post-treated after etoposide (G5) for four weeks with lowest damage in G4. Conclusion: It could be concluded that rosemary has a promising role and it worth to be considered as a natural substance for protective the liver and kidney toxicity induced by etoposide (Vepesid) chemotherapy.

scholarly journals Dimethylammonium 2,4,5-tricarboxybenzoate: an example of the decarbonylation ofN,N-dimethylformamide in the presence of a metal and a benzenepolycarboxylic acid. Is zirconium(IV) theTsotsi?

2016 ◽  
Vol 72 (11) ◽  
pp. 1521-1525 ◽  
Author(s):  
S. T. Hulushe ◽  
E. C. Hosten ◽  
G. M. Watkins
Keyword(s):  
Hydrogen Bond ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Carboxylate Group ◽  
Tetracarboxylic Acid ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Metal Organic ◽  
Unexpected Product ◽  
Intramolecular Hydrogen

The title salt, C2H8N+·C10H5O8−, was the unexpected product of an attempt to prepare a ZrIVmetal–organic framework with benzene-1,2,4,5-tetracarboxylic acid (1,2,4,5-H3B4C). In the reaction, the DMF solvent has been decarbonylated, forming the dimethylammonium cation, with one proton lost from the tetracarboxylic acid. It is proposed that the ZrIVsalt acts as aTsotsior robber, plundering CO from the DMF molecule. The resulting salt crystallizes with two cations and two anions in the asymmetric unit. An intramolecular hydrogen bond forms between a carboxylic acid substituent and the carboxylate group of each of the monodeprotonated (1,2,4,5-H3B4C−) anions. In the crystal, an extensive array of O—H...O, N—H...O and C—H...O hydrogen bonds generates a three-dimensional network, with columns of cations and anions forming along thebaxis.

scholarly journals fac-Triaqua(2,2′-bipyridine-κ2 N,N′)(nitrato-κO)cobalt(II) chloride

IUCrData ◽  
2018 ◽  
Vol 3 (6) ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Sylvain Bernès
Keyword(s):  
Complex Cation ◽  
Three Dimensional ◽  
Chloride Ions ◽  
Chloride Anion ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Nitrate Anion ◽  
Asymmetric Unit ◽  
Distorted Octahedral

The asymmetric unit of the title complex, [Co(NO3)(C10H8N2)(H2O)3]Cl, consists of a chloride anion and a complex cation, which is built on a monodentate nitrate anion, three water molecules and one bidentate 2,2′-bipyridine molecule, coordinated to a CoII cation, in a distorted octahedral geometry. The water molecules are arranged in a facial geometry, and serve as donors for hydrogen bonding. Acceptor sites in the crystal are chloride ions and one O atom of the coordinating nitrate ion. A three-dimensional framework is formed, based on O—H...O and O—H...Cl contacts.

scholarly journals 1-[Bis(4-fluorophenyl)methyl]-4-[(2Z)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate

2014 ◽  
Vol 70 (6) ◽  
pp. o694-o695 ◽  
Author(s):  
S. Shivaprakash ◽  
G. Chandrasekara Reddy ◽  
Jerry P. Jasinski
Keyword(s):  
Water Molecule ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Chloride Ions ◽  
Dihedral Angles ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Close Proximity ◽  
Single Water Molecule

The asymmetric unit of the title monohydrated salt, 2C26H28F2N22+·4Cl−.H2O, consists of a 1-[bis(4-fluorophenyl)methyl]-4-[(2Z)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium cation with a diprotonated piperizine ring in close proximity to two chloride anions and a single water molecule that lies on a twofold rotation axis. In the cation, the piperazine ring adopts a slightly distorted chair conformation. The dihedral angles between the phenyl ring and the 4-fluorophenyl rings are 89.3 (9) and 35.0 (5)°. The two fluorophenyl rings are inclined at 65.0 (5)° to one another. In the crystal, N—H...Cl hydrogen bonds and weak C—H...Cl intermolecular interactions link the molecules into chains along [010]. In addition, weak C—H...O interactions between the piperizine and prop-2-en-1-yl groups with the water molecule, along with weak C—H...Cl interactions between the prop-2en-1-yl and methyl groups with the chloride ions, weak C—H...F interactions between the two fluorophenyl groups and weak O—H...Cl interactions between the water molecule and chloride ions form a three-dimensional supramolecular network.

scholarly journals Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]

2016 ◽  
Vol 72 (5) ◽  
pp. 616-619
Author(s):  
S. Vetrivel ◽  
E. Vinoth ◽  
R. U. Mullai ◽  
R. Aruljothi ◽  
M. NizamMohideen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Network Structure ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Piperazine Ring ◽  
Dimensional Network

The asymmetric unit of the organic–inorganic title salt, (C10H28N4)[Cr2O7]2, comprises one half of an 1,4-bis(3-ammoniopropyl)piperazinediium cation (the other half being generated by the application of inversion symmetry) and a dichromate anion. The piperazine ring of the cation adopts a chair conformation, and the two CrO4tetrahedra of the anion are in an almost eclipsed conformation. In the crystal, the cations and anions form a layered arrangement parallel to (001). N—H...O hydrogen bonds between the cations and anions and additional C—H...O interactions lead to the formation of a three-dimensional network structure.

Tetragonal polymorph of the 1:1 adduct of sulfathiazole with pyridine

2006 ◽  
Vol 62 (7) ◽  
pp. o2669-o2671 ◽  
Author(s):  
Tatiana N. Drebushchak ◽  
Mikhail A. Mikhailenko ◽  
Elena V. Boldyreva ◽  
Tatyana P. Shakhtshneider
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Ambient Conditions ◽  
Acta Cryst ◽  
Pyridine Solution ◽  
Dimensional Network ◽  
Hydrogen Bonded

The title tetragonal polymorph is one of the two sulfathiazole–pyridine adducts, C9H9N3O2S2·C5H5N, that can be formed either by crystallization from an n-propanol–pyridine solution, or by exposure of solid sulfathiazole to pyridine vapour. The asymmetric unit consists of a hydrogen-bonded sulfathiazole–pyridine pair. Hydrogen bonds of the form Naniline—H...Osulfonyl form a three-dimensional network. Pyridine molecules linked to sulfathiazole molecules by Namino—H...Npyridine hydrogen bonds are located in the channels of the sulfathiazole framework which extend along the 41 axis. The angle between neighbouring pyridine rings in the channels is 55.2 (3)°. The adduct is stable in pyridine vapour, but decomposes in air under ambient conditions, giving the metastable polymorph I of sulfathiazole [Kruger & Gafner (1972). Acta Cryst. B28, 272–283].

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