1,1′-Methylenebis(4-tert-butylpyridinium) dichloride hemihydrate

In the crystal of the title hydrated salt, C6H7N4+·C4H5O6−·0.5H2O, the biimidazole monocation, 1H,1′H-[2,2′-biimidazol]-3-ium, is hydrogen bonded,viaN—H...O, O—H...O and O—H...N hydrogen bonds, to the hydrogen tartrate anion and the water molecule, which is located on a twofold rotation axis, forming sheets parallel to (001). The sheets are linkedviaC—H...O hydrogen bonds, forming a three-dimensional structure. There are also C=O...π interactions present [O...π distances are 3.00 (9) and 3.21 (7) Å], involving the carbonyl O atoms and the imidazolium ring, which may help to consolidate the structure. In the cation, the dihedral angle between the rings is 11.6 (2)°.

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Crystal structure of ammonium (3,5-dichlorophenoxy)acetate hemihydrate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015016345 ◽

2015 ◽

Vol 71 (10) ◽

pp. o717-o718 ◽

Cited By ~ 2

Author(s):

Graham Smith

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Acetic Acid ◽

Water Molecule ◽

Rotation Axis ◽

Ammonium Cation ◽

Side Chain ◽

Hydrogen Bonding Interactions ◽

Hydrated Salt ◽

Dichlorophenoxy Acetic Acid

In the structure of the title hydrated salt, NH4+·C8H5Cl2O3−·0.5H2O, where the anion derives from (3,5-dichlorophenoxy)acetic acid, the ammonium cation is involved in extensive N—H...O hydrogen bonding with both carboxylate and ether O-atom acceptors giving sheet structures lying parallel to (100). The water molecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H...Ocarboxylatehydrogen-bonding interactions. In the anion, the oxoacetate side chain assumes anantiperiplanarconformation with the defining C—O—C—C torsion angle = −171.33 (15)°.

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Cyclooctanaminium hydrogen succinate monohydrate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812011208 ◽

2012 ◽

Vol 68 (4) ◽

pp. o1204-o1204 ◽

Cited By ~ 2

Author(s):

Sanaz Khorasani ◽

Manuel A. Fernandes

Keyword(s):

Hydrogen Bonds ◽

Water Molecule ◽

Ammonium Cation ◽

Water Molecules ◽

Hydrated Salt ◽

A Chain ◽

Hydrogen Bonded

In the title hydrated salt, C8H18N+·C4H5O4−·H2O, the cyclooctyl ring of the cation is disordered over two positions in a 0.833 (3):0.167 (3) ratio. The structure contains various O—H.·O and N—H...O interactions, forming a hydrogen-bonded layer of molecules perpendicular to thecaxis. In each layer, the ammonium cation hydrogen bonds to two hydrogen succinate anions and one water molecule. Each hydrogen succinate anion hydrogen bonds to neighbouring anions, forming a chain of molecules along thebaxis. In addition, each hydrogen succinate anion hydrogen bonds to two water molecules and the ammonium cation.

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Poly[μ2-aqua-bis[μ4-2-(1H-1,2,3-benzotriazol-1-yl)acetato]dipotassium]

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812008963 ◽

2012 ◽

Vol 68 (4) ◽

pp. m379-m379 ◽

Cited By ~ 1

Author(s):

Qiong Liu

Keyword(s):

Hydrogen Bonds ◽

Water Molecule ◽

Title Compound ◽

Rotation Axis ◽

Aqua Ligand ◽

Octahedral Geometry ◽

Two Dimensional ◽

Compound K ◽

Bridging Ligands ◽

Carboxylate Groups

In the title compound, [K2(C8H6N3O2)2(H2O)]n, each K+ion is seven-coordinated by one O atom from a bridging water molecule, five carboxylate O atoms and one N atom from a benzotriazole group, forming a distorted mono-capped octahedral geometry. In the crystal, the carboxylate groups act as bridging ligands, forming a two-dimensional polymer parallel to (001). The aqua ligand, which lies on a twofold rotation axis, forms intermolecular O—H...O hydrogen bonds within these layers.

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2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536807004941 ◽

2007 ◽

Vol 63 (3) ◽

pp. o1121-o1122

Author(s):

Lars S. von Chrzanowski ◽

Martin Lutz ◽

Anthony L. Spek ◽

Aidan R. McDonald ◽

Gerard P. M. van Klink ◽

...

Keyword(s):

Hydrogen Bonds ◽

Water Molecule ◽

Title Compound ◽

Rotation Axis ◽

Three Dimensional ◽

Pyridinium Chloride ◽

Compound C ◽

Dimensional Network

The title compound, C7H8NO3 +·Cl−·0.5H2O, features inter- and intramolecular O—H...Cl and N—H...O hydrogen bonds, linking the molecules into a three-dimensional network. The water molecule is located on a crystallographic twofold rotation axis.

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[Bis(pyridin-2-ylmethyl)amine-κ3 N,N′,N′′]tricarbonylrhenium(I) bromide hemihydrate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812019654 ◽

2012 ◽

Vol 68 (6) ◽

pp. m741-m742

Author(s):

Marietjie Schutte ◽

Theunis J. Muller ◽

Hendrik G. Visser ◽

Andreas Roodt

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Water Molecule ◽

Rotation Axis ◽

Asymmetric Unit ◽

Carbonyl Ligands ◽

Octahedral Environment ◽

Distorted Octahedral ◽

Bromide Ion ◽

Amine Ligand

The title compound, fac-[Re(C12H12N3)(CO)3]Br·0.5H2O, crystallizes with a cationic rhenium(I) unit, a bromide ion and half a water molecule, situated on a twofold rotation axis, in the asymmetric unit. The ReI atom is facially surrounded by three carbonyl ligands and a tridentate bis(pyridin-2-ylmethyl)amine ligand in a distorted octahedral environment. N—H...Br, O—H...Br, C—H...O and C—H...Br hydrogen bonds are present in the crystal structure and π–π stacking is also observed [centroid–centroid distances = 3.669 (1) Å and 4.054 (1) Å], giving rise to a three-dimentional network. The molecules pack in a head-to-head fashion along the ac plane.

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Poly[aqua[μ4-3,3′-(diazenediyl)dibenzoato]zinc]

Acta Crystallographica Section C Crystal Structure Communications ◽

10.1107/s0108270112048974 ◽

2012 ◽

Vol 69 (1) ◽

pp. 29-32 ◽

Cited By ~ 3

Author(s):

Lei-Lei Liu ◽

Feng Zhao

Keyword(s):

Water Molecule ◽

Rotation Axis ◽

Three Dimensional ◽

Solvothermal Reaction ◽

Coordination Geometry ◽

One Dimensional ◽

Trigonal Bipyramidal ◽

Carboxylate Groups ◽

Distorted Trigonal Bipyramidal Coordination ◽

Distorted Trigonal Bipyramidal

The solvothermal reaction of Zn(OAc)2·2H2O with 3,3′-(diazenediyl)dibenzoic acid (H2ADB) in H2O at 393 K afforded the title complex, [Zn(C14H8N2O4)(H2O)]n. The asymmetric unit contains half a ZnIIcation, half an ADB ligand and half a water molecule. Each ZnIIcentre lies on a crystallographic twofold rotation axis and is five-coordinated by four O atoms of bridging carboxylate groups from four ADB ligands and one O atom from a water molecule, forming a distorted trigonal–bipyramidal coordination geometry. The [Zn(H2O)] subunits are bridged by carboxylate groups to give one-dimensional [Zn(μ-COO)4(H2O)]nchains. The chains are linked by ADB ligands into two-dimensional sheets, and these sheets are further connected to neighbouring sheetsviahydrogen bonds (OW—HW...O), forming a three-dimensional hydrogen-bond-stabilized structure with an unprecedented 374175262topology.

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Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D)

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s205322961500056x ◽

2015 ◽

Vol 71 (2) ◽

pp. 140-145 ◽

Cited By ~ 3

Author(s):

Graham Smith

Keyword(s):

Acetic Acid ◽

Hydrogen Bonds ◽

Water Molecule ◽

Rotation Axis ◽

Layer Structure ◽

Complex Iii ◽

Polymeric Chain ◽

Two Dimensional ◽

Dichlorophenoxy Acetic Acid ◽

Polymeric Structures

The Li, Rb and Cs complexes with the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D), namely poly[[aqua[μ3-(2,4-dichlorophenoxy)acetato-κ3O1:O1:O1′]lithium(I)] dihydrate], {[Li(C8H5Cl2O3)(H2O)]·2H2O}n, (I), poly[μ-aqua-bis[μ3-(2,4-dichlorophenoxy)acetato-κ4O1:O1′:O1′,Cl2]dirubidium(I)], [Rb2(C8H5Cl2O3)2(H2O)]n, (II), and poly[μ-aqua-bis[μ3-(2,4-dichlorophenoxy)acetato-κ5O1:O1′:O1′,O2,Cl2]dicaesium(I)], [Cs2(C8H5Cl2O3)2(H2O)]n, (III), respectively, have been determined and their two-dimensional polymeric structures are described. In (I), the slightly distorted tetrahedral LiO4coordination involves three carboxylate O-atom donors, of which two are bridging, and a monodentate aqua ligand, together with two water molecules of solvation. Conjoined six-membered ring systems generate a one-dimensional coordination polymeric chain which extends alongband interspecies water O—H...O hydrogen-bonding interactions give the overall two-dimensional layers which lie parallel to (001). In hemihydrate complex (II), the irregular octahedral RbO5Cl coordination about Rb+comprises a single bridging water molecule which lies on a twofold rotation axis, a bidentateOcarboxy,Cl-chelate interaction and three bridging carboxylate O-atom bonding interactions from the 2,4-D ligand. A two-dimensional coordination polymeric layer structure lying parallel to (100) is formed through a number of conjoined cyclic bridges, including a centrosymmetric four-membered Rb2O2ring system with an Rb...Rb separation of 4.3312 (5) Å. The coordinated water molecule forms intralayer aqua–carboxylate O—H...O hydrogen bonds. Complex (III) comprises two crystallographically independent (Z′ = 2) irregular CsO6Cl coordination centres, each comprising two O-atom donors (carboxylate and phenoxy) and a ring-substituted Cl-atom donor from the 2,4-D ligand species in a tridentate chelate mode, two O-atom donors from bridging carboxylate groups and one from a bridging water molecule. However, the two 2,4-D ligands are conformationally very dissimilar, with one phenoxyacetate side chain being synclinal and the other being antiperiplanar. The minimum Cs...Cs separation is 4.4463 (5) Å. Structure extension gives coordination polymeric layers which lie parallel to (001) and are stabilized by intralayer water–carboxylate O—H...O hydrogen bonds.

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Crystal structure of ammonium 3′-azido-3′-deoxythymidine-5′-aminocarbonylphosphonate hemihydrate: an anti-HIV agent

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814022405 ◽

2014 ◽

Vol 70 (11) ◽

pp. 396-399

Author(s):

Maxim V. Jasko ◽

Galina V. Gurskaya ◽

Marina K. Kukhanova ◽

Ivan S. Bushmarinov

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Hydrogen Bonds ◽

Water Molecule ◽

Rotation Axis ◽

Three Dimensional ◽

Amide Group ◽

The Other ◽

Asymmetric Unit ◽

Anti Hiv

The asymmetric unit of the title compound, NH4+·C11H14N6O7P−·0.5H2O, contains one 3′-azido-3′-deoxythymidine-5′aminocarbonylphosphonate (ACP–AZT) anion, half of an NH4+cation lying on a twofold rotation axis and in another position, occupied with equal probabilities of 0.5, an NH4+cation and a water molecule. The amide group of the ACP–AZT anion is disordered (occupancy ratio 0.5:0.5), with one part forming an N—H...O (involving C=O...H4N+) hydrogen bond and the other an O—H...N (involving C—NH2...OH2) hydrogen bond with the components of the split NH4+/H2O position. The pseudorotation parameters of ACP–AZT set it apart from previously studied AZT and thymidine. In the crystal, the various components are linked by N—H...O, O—H...O, N—H...N, C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework.

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

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814011064 ◽

2014 ◽

Vol 70 (6) ◽

pp. o694-o695 ◽

Cited By ~ 1

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.

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