New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study

CrystEngComm ◽  
2020 ◽  
Vol 22 (34) ◽  
pp. 5678-5689
Author(s):  
Ewelina Grabias ◽  
Bogdan Tarasiuk ◽  
Anna Dołęga ◽  
Marek Majdan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Spectroscopic Characterization ◽  
Dft Study ◽  
Ionic Interactions ◽  
Network Of Hydrogen Bonds

U(vi) and isothiouronium salts create a strong charge-assisted network of hydrogen bonds and ionic interactions.

Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters

2018 ◽  
Vol 74 (5) ◽  
pp. 534-541 ◽  
Author(s):  
Ammara Shahid ◽  
Ambreen Aziz ◽  
Sajida Noureen ◽  
Maqsood Ahmed ◽  
Sammer Yousuf ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Electron Density ◽  
Van Der Waals Interactions ◽  
Estradiol Valerate ◽  
Spectrometric Analysis ◽  
Spectroscopic Techniques ◽  
Charge Delocalization ◽  
Atom Model ◽  
Network Of Hydrogen Bonds

The biologically transformed product of estradiol valerate, namely 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate, C18H22O3·H2O, has been investigated using UV–Vis, IR, 1H and 13C NMR spectroscopic techniques, as well as by mass spectrometric analysis. Its crystal structure was determined using single-crystal X-ray diffraction based on data collected at 100 K. The structure was refined using the independent atom model (IAM) and the transferred electron-density parameters from the ELMAM2 database. The structure is stabilized by a network of hydrogen bonds and van der Waals interactions. The topology of the hydrogen bonds has been analyzed by the Bader theory of `Atoms in Molecules' framework. The molecular electrostatic potential for the transferred multipolar atom model reveals an asymmetric character of the charge distribution across the molecule due to a substantial charge delocalization within the molecule. The molecular dipole moment was also calculated, which shows that the molecule has a strongly polar character.

Crystal Structure of N-3-Pyridinyl-methanesulfonamide and trans-Diiodobis(N-3-pyridinyl-methanesulfonamide)platinum(II)

2004 ◽  
Vol 59 (9) ◽  
pp. 1070-1076 ◽  
Author(s):  
Nicolay I. Dodoff ◽  
Richard A. Varga ◽  
Dimitra Kovala-Demertzi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Complex Molecules ◽  
Network Of Hydrogen Bonds

Crystals of N-3-pyridinyl-methanesulfonamide, PMSA (monoclinic, P21/c, a = 5.6436(7), b = 33.875(4), c = 8.3356(10) Å , β = 96.885(2)°) contain two non-equivalent molecules differing considerably in their conformations. The structure is stabilized by a network of hydrogen bonds, the strongest one being between the pyridine N atom and the sulfonamide H atom. Crystals of trans-[Pt(PMSA)2I2] (monoclinic, C2/c, a = 22.912(2), b = 5.2397(5), c = 17.3376(17) Å , β = 92.631(2)◦) contain centrosymmetric complex molecules in which PMSA is coordinated via the pyridine N atom, and Pt has a planar coordination. A system of hydrogen bonds of the types N−H· · ·O and C−H· · ·O links the complex molecules.

3-(4-Oxocyclohexyl)propionic acid monohydrate: hydrogen bonding in the hydrate of a ζ-keto acid

2007 ◽  
Vol 63 (3) ◽  
pp. o1173-o1175
Author(s):  
Stephanie M. Witko ◽  
Mark Davison ◽  
Hugh W. Thompson ◽  
Roger A. Lalancette
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Carboxyl Group ◽  
Keto Acid ◽  
Carbonyl Groups ◽  
O 178 ◽  
Network Of Hydrogen Bonds

In the title crystal structure, C9H14O3·H2O, the water molecule accepts a hydrogen bond from the carboxyl group [O...O = 2.6004 (13) Å and O—H...O = 163°], while donating hydrogen bonds to the ketone [O...O = 2.8193 (14) Å and O—H...O = 178 (2)°] and the acid carbonyl groups [O...O = 2.8010 (14) Å and O—H...O = 174 (2)°]. This creates a network of hydrogen bonds confined within a continuous flat ribbon two molecules in width and extending in the [101] direction.

Di-μ-acetone-κ2 O:O-bis[(acetone-κO)aqualithium(I)] di-μ-acetone-κ2 O:O-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2−)-κ4 N,N′,N′′,N′′′]lithiate(I)}

2006 ◽  
Vol 62 (4) ◽  
pp. m827-m829 ◽  
Author(s):  
David A. Grossie ◽  
William A. Feld ◽  
Lawrence Scanlon ◽  
Giselle Sandi ◽  
Zdzislaw Wawrzak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Toluene Solution ◽  
Acetone Water ◽  
Network Of Hydrogen Bonds ◽  
Lithium Dimers

The crystals of the title compound, [Li2(C3H6O)4(H2O)2][Li2(C3H6O)2(H2O)4] [Li(C32H16N8)]4, were obtained by a recrystallization of dilithium phthalocyanine from an acetone/water/toluene solution. The title structure consists of two independent Li–phthalocyanine complexes along with acetone-bridged lithium dimers. The lithium dimers are located on inversion centers. The crystal structure is stabilized by a network of hydrogen bonds.

scholarly journals First crystal structure of a Pigment Red 52 compound: DMSO solvate hydrate of the monosodium salt

2021 ◽  
Vol 77 (4) ◽  
pp. 402-405
Author(s):  
Lukas Tapmeyer ◽  
Daniel Eisenbeil ◽  
Michael Bolte ◽  
Martin U. Schmidt
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Double Layers ◽  
Ionic Interactions ◽  
Cooh Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Monosodium Salt ◽  
Printing Inks

Pigment Red 52, Na2[C18H11ClN2O6S], is an industrially produced hydrazone-laked pigment. It serves as an intermediate in the synthesis of the corresponding Ca2+ and Mn2+ salts, which are used commercially for printing inks and lacquers. Hitherto, no crystal structure of any salt of Pigment Red 52 is known. Now, single crystals have been obtained of a dimethyl sulfoxide solvate hydrate of the monosodium salt of Pigment Red 52, namely, monosodium 2-[2-(3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-chloro-4-methylbenzenesulfonate dimethyl sulfoxide monosolvate monohydrate, Na+·C18H12ClN2O6S−·H2O·C2H6OS, obtained from in-house synthesized Pigment Red 52. The crystal structure was determined by single-crystal X-ray diffraction at 173 K. In this monosodium salt, the SO3 − group is deprotonated, whereas the COOH group is protonated. The residues form chains via ionic interactions and hydrogen bonds. The chains are arranged in polar/non-polar double layers.

scholarly journals Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1H-indole-2,3-dione

2019 ◽  
Vol 75 (8) ◽  
pp. 1140-1144
Author(s):  
Ibtissam Rayni ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Jihad Sebhaoui ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
Extended Conformation ◽  
Title Molecule

In the title molecule, C17H23NO2, the dihydroindole portion is planar (r.m.s. deviation = 0.0157 Å) and the nonyl substituent is in an `extended' conformation. In the crystal, the nonyl chains intercalate and the dihydroindoledione units are associated through C—H...O hydrogen bonds to form micellar blocks. Based on the Hirshfeld surface analysis, the most important intermolecular interaction is the H...H interaction.

Diaquabis(1,10-phenanthroline-κ2 N,N′)manganese(II) thiodiglycolate bis(1,10-phenanthroline-κ2 N,N′)(thiodiglycolato-κ2 O,O′)manganese(II) tridecahydrate

2003 ◽  
Vol 59 (11) ◽  
pp. m429-m431 ◽  
Author(s):  
Jaromír Marek ◽  
Zdeněk Trávníček ◽  
Pavel Kopel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Bidentate Ligand ◽  
Membered Ring ◽  
Water Molecules ◽  
Thiodiglycolic Acid ◽  
Network Of Hydrogen Bonds ◽  
Hydrogen Bonded

The title compound, [Mn(C12H8N2)2(H2O)2](C4H4O4S)·[Mn(C4H4O4S)(C12H8N2)2]·13H2O, contains one dianion of thiodiglycolic acid (tdga2−) and two independent manganese(II) moieties, viz. [Mn(phen)2(H2O)2]2+ and [Mn(tdga)(phen)2], where phen is 1,10-phenanthroline. The MnII atoms are octahedrally coordinated by four N atoms of two bidentate phen ligands [Mn—N = 2.240 (2)–2.3222 (19) Å] and either two water O atoms or two tdga carboxyl O atoms [Mn—O = 2.1214 (17)–2.1512 (17) Å]. The tdga ligand chelates as an O,O′-bidentate ligand, forming an eight-membered ring with one Mn atom. The free tdga2− dianion is hydrogen bonded to an [Mn(phen)2(H2O)2]2+ ion, with O...O distances of 2.606 (2) and 2.649 (2) Å. The crystal structure is further stabilized by an extensive network of hydrogen bonds involving 13 water molecules.

A New Trinuclear Cyano-Bridged Sr-Fe(III) Complex, [Sr2(phen)4(H2O)3(NO3)Fe(CN)6] · H2O

2002 ◽  
Vol 57 (11) ◽  
pp. 1282-1286 ◽  
Author(s):  
Amitabha Datta ◽  
Nirmal Kumar Karan ◽  
Samiran Mitra ◽  
K. M. Abdul Malik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Trinuclear Complex ◽  
Overall Stability ◽  
Network Of Hydrogen Bonds

1A new cyano-bridged trinuclear complex [Sr2(phen)4(H2O)3(NO3)Fe(CN)6] · 1.25 H2O () (where phen = 1,10-phenanthroline) has been synthesised and its crystal structure determined. The structure features a central [Fe(CN)6]3- unit that links a [Sr(phen)2(OH2)2]2+ dication and a [Sr(phen)2(OH2)(NO3)]+ monocation via two trans cyanide bridges. In the dicationic part, the Sr centre achieves a pentagonal bipyramidal geometry whereas in the monocationic part, the Sr centre shows a square antiprismatic geometry. The presence of an extensive network of hydrogen bonds imparts the overall stability to the system.

Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones

2009 ◽  
Vol 65 (3) ◽  
pp. 350-354 ◽  
Author(s):  
A. Le Bail ◽  
D. Bazin ◽  
M. Daudon ◽  
A. Brochot ◽  
V. Robbez-Masson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rat Kidney ◽  
Urinary Stones ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
Calcium Tartrate ◽  
Network Of Hydrogen Bonds

The title compound, [Ca(C4H4O6)]·4H2O, calcium tartrate tetrahydrate, is a new triclinic centrosymmetric form identified in rat kidney calculus. The crystal structure was determined from powder and single-crystal X-ray diffraction. The four water molecules belong to one square face of the Ca-atom coordination (a square antiprism), the four O atoms of the second square face coming from two tartrate anions, building infinite chains alternating Ca atom polyhedra and tartrate anions along a, with the chains cross-linked by a network of hydrogen bonds.

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