scholarly journals Diaquatetrakis(dimethyl sulfoxide-κO)cobalt(II) bis[diamminetetrakis(thiocyanato-κN)chromate(III)] dimethyl sulfoxide hexasolvate dihydrate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Julia A. Rusanova ◽  
Viktoriya V. Dyakonenko ◽  
Valentina V. Semenaka
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dimensional System ◽  
Water Solvent ◽  
Counter Ions ◽  
Solvent Molecules ◽  
Three Dimensional System

The solvated title salt, [Co(C2H6OS)4(H2O)2][Cr(NCS)4(NH3)2]·6C2H6OS·2H2O, is build up from a complex [Co(DMSO)4(H2O)2]2+ cation (where DMSO is dimethyl sulfoxide), two Reinecke's Salt anions, i.e. [Cr(NCS)4(NH3)2]−, as the complex counter-ions, together with solvent molecules (six DMSO and two water). The crystal packing consists of a branched three-dimensional system of hydrogen bonds involving the DMSO and water solvent molecules, the S atoms of the thiocyanate ligands, and the coordinating NH3 and H2O molecules.

Dicatharanthinium (2R,3R)-tartrate trihydrate

2006 ◽  
Vol 62 (4) ◽  
pp. o1414-o1416
Author(s):  
Sai-Feng Pei ◽  
Cui-Rong Sun ◽  
Mao-Lin Hu ◽  
Yuan-Jiang Pan
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Ring System ◽  
Indole Ring ◽  
Intermolecular Hydrogen Bonds ◽  
Water Solvent ◽  
Planar Conformation ◽  
Solvent Molecules ◽  
Tartrate Anion

The title salt, bis(methyl 3,4-didehydroibogamin-6-ium-18-carboxylate) (2R,3R)-tartrate trihydrate, 2C21H25N2O2 +·C4H4O6 2−·3H2O, contains two catharanthinium cations, a (2R,3R)-tartrate anion and three water solvent molecules. The cation contains an indole ring system with a planar conformation and a seven-membered nitrogen-containing ring with a distorted chair conformation. A network of O—H...O and N—H...O intermolecular hydrogen bonds stabilizes the crystal packing.

scholarly journals catena-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-κO2]manganese(II)]-μ-4,4′-bipyridine-κ2N:N′] 4,4′-bipyridine monosolvate dihydrate]

2013 ◽  
Vol 69 (2) ◽  
pp. m124-m124
Author(s):  
Wei Sun
Keyword(s):  
Hydrogen Bonds ◽  
Carboxy Group ◽  
Phthalic Acid ◽  
Three Dimensional ◽  
Water Molecules ◽  
Water Solvent ◽  
Acid Ligand ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
A Chain

In the title compound, {[Mn(C15H8O7)(C10H8N2)(H2O)3]·C10H8N2·2H2O}n, the bridging mode of the coordinating 4,4′-bipyridine ligands leads to the formation of polymeric zigzag chains parallel to [0-11]. The chains are separated by 4,4′-bipyridine and water solvent molecules. Within a chain, the MnIIatom is six-coordinated by two N atoms of the bridging 4,4′-bipyridine ligands, three water O atoms and one carboxylate O atom of a single deprotonated 3-(4-carboxyphenoxy)phthalic acid ligand. Both coordinating and solvent 4,4′-bipyridine molecules are situated on centres of inversion. An intricate network of O—H...O and O—H...N hydrogen bonds involving the carboxy group, the coordinating water molecules and the two types of solvent molecules leads to the formation of a three-dimensional network.

scholarly journals Hexakis(dimethyl sulfoxide-κO)zincmer-aquatris(dimethyl sulfoxide-κO)(ethanol-κO)[octadecatungstodiphosphato(V)-κO]zincate(II)–dimethyl sulfoxide–ethanol–water (2/4/2/3)

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Imen Hammami ◽  
Yassine Ghandour ◽  
Mohamed Salah Belkhiria
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Site Occupancy ◽  
Distorted Octahedral Geometry ◽  
Water Ligand ◽  
Complex Ions ◽  
Distorted Octahedral ◽  
Coordination Spheres

In the title compound, [Zn(C2H6OS)6]2[Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]·2C2H6OS·C2H5OH·1.5H2O, there are two types of ZnIIcomplex ions. In the [Zn(α-P2W18O62)(C2H5OH)(C2H6OS)3(H2O)]4−anion, the ZnIIcation is coordinated by a Wells–Dawson polyanion [α-P2W18O62]6−(POM)viaa terminal O atom, three dimethyl sulfoxide (DMSO) ligands, one ethanol ligand and one water ligand in a distorted octahedral geometry. The two independent [Zn(C2H6OS)6]2+cations exhibit similar distorted octahedral coordination spheres, and both ZnIIcations are coordinated by six DMSO ligands. The crystal packing is governed by extensive O—H...O hydrogen bonds and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. The S atoms of some DMSO molecules are disordered over two positions with different site-occupancy ratios.

scholarly journals Bis[μ-N-(pyridin-2-ylmethyl)pyridin-3-amine-κ2N:N′]disilver(I) bis(perchlorate) dimethyl sulfoxide disolvate

2013 ◽  
Vol 69 (11) ◽  
pp. m575-m576 ◽  
Author(s):  
Suk-Hee Moon ◽  
Ki-Min Park
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Dihedral Angle ◽  
Title Compound ◽  
Complex Cation ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Π Interactions ◽  
Amine Ligands ◽  
Solvent Molecules

In the binuclear title compound, [Ag2(C11H11N3)2](ClO4)2·2C2H6SO, the complex cation is centrosymmetric, with the unique AgIcation coordinated by two pyridine N atoms from two symmetry-relatedN-(pyridine-2-ylmethyl)pyridine-3-amine ligands in a geometry slightly distorted from linear [N—Ag—N = 170.78 (9)°], resulting in the formation of a 16-membered cyclic dimer. The two pyridine rings coordinating to the AgIatom are almost perpendicular to each other [dihedral angle = 87.73 (10)°]. Intermolecular Ag...O interactions [3.149 (3) and 2.686 (3) Å], N—H...O and C—H...O hydrogen bonds and C—H...π interactions between the cyclic dimers and the anions or the solvent molecules lead to the formation of a three-dimensional supramolecular network.

scholarly journals A new solvate of afatinib, a specific inhibitor of the ErbB family of tyrosine kinases

2017 ◽  
Vol 73 (3) ◽  
pp. 417-422
Author(s):  
Matthias Zeller ◽  
Gabriel Lima Barros de Araujo ◽  
Trev Parker ◽  
Amrinder Singh Rai ◽  
Stephen R. Byrn
Keyword(s):  
Hydrogen Bonds ◽  
Tyrosine Kinases ◽  
Three Dimensional ◽  
Specific Inhibitor ◽  
Rotational Axis ◽  
Inversion Symmetry ◽  
Erbb Family ◽  
Water Solvent ◽  
Independent Molecules ◽  
Solvent Molecules

Afatinib (systematic name:N-{4-(3-chloro-4-fluoroanilino)-7-[(tetrahydrofuran-3-yl)oxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide), is a specific inhibitor of the ErbB family of tyrosine kinases. The free base form crystallizes from acetonitrile as a mixed water–acetonitrile solvent, C24H25ClFN5O3·0.25C2H3N·2H2O. It crystallizes with two independent molecules (AandB) in the asymmetric unit of the chiral space groupP4212, but exhibits close to perfect pseudo-inversion symmetry, emulatingP4/nccthat relates the two molecules to each other. Exact inversion symmetry is however broken by swapping of oxygen and CH2moieties of the outer tetrahydrofuranyl substituents of the two independent molecules. This can, in turn, be traced back to C—H...N and C—H...O interactions of the acetonitrile solvent molecules with the tetrahydrofuran oxygen and CH2units. In the crystal, neighboring molecules are connectedviaN—H...O hydrogen bonds between the secondary amine and the amide keto O atom. Additional hydrogen bonds are formed through the water solvent molecules, which are engaged in O—H...O and O—H...N hydrogen bonds connecting to the dimethylamino N atom, the amide keto O atom, and one of the quinazoline N atoms of a neighboring molecule, leading to an intricate three-dimensional hydrogen-bonded superstructure. There are two types of channels stretching along the direction of thecaxis; one along the fourfold rotational axis, occupied by acetonitrile solvent molecules situated on that axis, and parallel channels which are not occupied by any solvent.

scholarly journals Crystal structure of catena-poly[[[dichloridocopper(II)]-{μ-tert-butyl N-methyl-N-[4-(6-{[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN 3]methyl}-1,3-benzothiazol-2-yl)phenyl]carbamato}] acetonitrile monosolvate]

2018 ◽  
Vol 74 (2) ◽  
pp. 158-162
Author(s):  
Alexandre Pocinho ◽  
Carine Duhayon ◽  
Emmanuel Gras ◽  
Christelle Hureau
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Stacking Interactions ◽  
Apical Position ◽  
Carbamate Group ◽  
Solvent Molecules

In the title coordination polymer, {[CuCl2(C27H26N6O2S)]·CH3CN} n , the copper(II) ion is fivefold coordinated, with an almost perfect square-pyramidal coordination sphere. In the equatorial plane, it is ligated to a pyridine N atom and an N atom of the triazole unit and to two Cl− ions, while the apical position is occupied by the carbonyl O atom of the tert-butyl carbamate group. In the crystal, the polymer chains propagate in the [11-1] direction, with the acetonitrile solvent molecules linked to the chain by C—H...N hydrogen bonds. The chains are linked by C—H...Cl hydrogen bonds forming sheets parallel to the plane (011). The crystal packing is further consolidated by C—H...π interactions and offset π–π stacking interactions [intercentroid distance = 3.6805 (15) Å], forming a three-dimensional supramolecular structure.

N,N′-Bis[2-(dimethylammonio)ethyl]oxamide dinitrate

2006 ◽  
Vol 62 (7) ◽  
pp. o3023-o3025
Author(s):  
Wei Sun ◽  
Yan-Tuan Li ◽  
Zhi-Yong Wu ◽  
Yu-Lan Song
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional System ◽  
Special Position ◽  
Compound C ◽  
Three Dimensional System

In the crystal structure of the title compound, C10H24N4O2 2+·2NO3 − or [H4dmaeoxd](NO3)2 {H2dmaeoxd is N,N′-bis[2-(dimethylamino)ethyl]oxamide}, the diprotonated H4dmaeoxd dication occupies a special position on an inversion centre and exhibits a transoid conformation. The six non-H atoms of the oxamide group are almost exactly coplanar. Two symmetry-independent NH groups of the dication form hydrogen bonds with two O atoms belonging to one NO3 − anion. Four independent C—H...O interactions link dications and anions into an infinite three-dimensional system.

scholarly journals Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.07,12]docosane)copper(II) dichloride tetrahydrate

2021 ◽  
Vol 77 (5) ◽  
pp. 569-572
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Macrocyclic Ligand ◽  
Three Dimensional ◽  
Water Molecules ◽  
Teller Distortion ◽  
Lattice Water ◽  
Water Solvent ◽  
Jahn Teller ◽  
Solvent Molecules

The crystal structure of the novel hydrated CuII salt, [Cu(L)(H2O)2]Cl2·4H2O (L = 3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.07,12]docosane, C22H44N4) has been determined using synchrotron radiation. The asymmetric unit contains one half of the [Cu(L)(H2O)2]2+ cation (completed by crystallographic inversion symmetry), one chloride anion and two lattice water molecules. The copper(II) atom exists in a tetragonally distorted octahedral environment with the four N atoms of the macrocyclic ligand in equatorial and two O atoms from water molecules in axial positions. The latter exhibit a long axial Cu—O bond length of 2.7866 (16) Å due to the Jahn–Teller distortion. The macrocyclic ring adopts a stable trans-III conformation with typical Cu—N bond lengths of 2.0240 (11) and 2.0441 (3) Å. The complex is stabilized by hydrogen bonds formed between the O atoms of coordinated water molecules and the NH groups as donors, and chloride anions as acceptors. The chloride anions are further connected to the lattice water solvent molecules through O—H...Cl hydrogen bonds, giving rise to a three-dimensional network structure.

Polysulfonylamine, CXVIII Wasserstoffbrücken in kristallinen Onium-dimesylamiden: Drei prim. -Ammonium-dimesylamide mit zwei- oder dreidimensionalen Wasserstoffbrückenmustern/Polysulfonylamines, CXVIII Hydrogen Bonding in Crystalline Onium Dimesylamides: Three prim. -Ammonium Dimesylamides Exhibiting Two- or Three-Dimensional Hydrogen Bond Patterns

1999 ◽  
Vol 54 (11) ◽  
pp. 1431-1440 ◽  
Author(s):  
Dagmar Henschel ◽  
Oliver Moers ◽  
Karna Wijaya ◽  
Armand Blaschette ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
Dimensional System ◽  
Hydrogen Bond Acceptor ◽  
X Ray ◽  
Dimensional Network ◽  
Three Dimensional System

In order to study hydrogen bonding patterns in primary ammonium salts and the hydrogen bond acceptor potential of the dimesylamide anion, low-temperature X-ray structures have been determined for the 1:1 salts RNH3+(MeSO2)2N- , where R = Et (1, monoclinic, space group P21/n, two independent formula units A and B) or 1-adamantyl (2, monoclinic, P21/C) and for the 1:2 salt [H3NCH2CH2NH3]2+ ·2 (MeSO2)2N- (3, monoclinic, P21/n, cation crystallographically centrosymmetric). The NH3+ donor groups form two-centre or three-centre hydrogen bonds to four (B) or three (A, 2, 3) adjacent anions, giving rise to fundamentally different networks. The crystal packing of 1 displays a three-dimensional system of eight independent H bonds and may be viewed as a commensurate ionic self-clathrate, in which finite (A)2 cyclodimers are inserted as guest entities into parallel tunnels between infinite (B)∞ tapes. In contrast, owing to the steric demands of the 1-adamantyl group, compound 2 merely exhibits a twodimensional pattern constructed from four independent H bonds and leading to cation-anion sheets. In the packing of 3, two crystallographically independent H bonds generate a tape substructure of cations and anions in the ratio 1:2; these tapes are cross-linked into a three-dimensional network via a third independent H bond. In each of the structures, short C -H ··· A contacts (A = N- and/or O) with H ··· A ≤ 260 pm and C - H ··· A ≥ 130° are observed.

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