Diamagnetic π-Dimers of the [1,2,5]Thiadiazolo[3,4-c][1,2,5]thiadiazolidyl Radical Anion in the Crystalline State: Preparation and X-ray Crystal Structure of a [(Me2N)2CC(NMe2)2]2+[(C2N4S2)2]2– Salt

2008 ◽  
Vol 2008 (12) ◽  
pp. 1994-1998 ◽  
Author(s):  
Nina P. Gritsan ◽  
Anton V. Lonchakov ◽  
Enno Lork ◽  
Ruediger Mews ◽  
Elena A. Pritchina ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Radical Anion ◽  
Crystalline State ◽  
X Ray ◽  
State Preparation

scholarly journals CRYSTAL STRUCTURE OF BIS[1-(DIAMINOMETHYLENE)-THIOURON-1-IUM] SULFATE

2017 ◽  
Vol 60 (1) ◽  
pp. 45
Author(s):  
Yuliya V. Butina ◽  
Elena A. Danilova ◽  
Maxim V. Dmitriev ◽  
Aleksey V. Solomonov
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Diffraction Data ◽  
Crystalline State ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Tautomeric Forms ◽  
Structural Database ◽  
Derivatives Of

For citation:Butina Yu.V., Danilova E.A., Dmitriev M.V., Solomonov А.V. Crystal structure of bis[1-(diaminomethylene)-thiouron-1-ium] sulfate. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 1. P. 45-49. In this work crystal data of bis[1-(diaminomethylene)-thiouron-1-ium] sulfate is shown. This compound was characterized by IR spectroscopy and elemental analysis. The monocrystal of this compound was obtained and the structure was confirmed by single X-ray analysis. Moreover, the work describes potential application of synthesized compound. Comparative characteristics of thiourea and its known salts are demonstrated. It is known, that derivatives of thiourea have several tautomeric forms, which can be different in crystalline state or in solution. Therefore, changed scheme of the synthesis of 2-imino-4-thiobiuret is proposed. Elemental cell of crystal consists of two 1-(diaminomethylene)thiouron-1-ium cations and one sulfat anion. A full set of X-ray diffraction data was deposited in the Cambridge Structural Database (deposit CCDC 1421710) and it can be gotten from the site www.ccdc.cam.ac.uk/data_request/cif.

scholarly journals E. S. Fedorov Promoting the Russian-German Scientific Interrelationship

Minerals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 181 ◽  
Author(s):  
Peter Paufler ◽  
Stanislav K. Filatov
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Analysis ◽  
Crystalline State ◽  
Crystal Structure Analysis ◽  
Present Knowledge ◽  
Personal Contact ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Impact

At the dawn of crystal structure analysis, the close personal contact between researchers in Russia and Germany, well documented in the “Zeitschrift für Krystallographie und Mineralogie”, contributed significantly to the evolution of our present knowledge of the crystalline state. The impact of the Russian crystallographer E. S. Fedorov upon German scientists such as A. Schoenflies and P. Groth and the effect of these contacts for Fedorov are highlighted hundred years after the death of the latter. A creative exchange of ideas paved the way for the analysis of crystal structures with the aid of X-ray diffraction.

scholarly journals Organometallic Compounds of the Lanthanides 182 [1]. Calcium and Neodymium Complexes Containing the dpp-BIAN Ligand System: Synthesis and Molecular Structure of [(dpp-BIAN)CaI(THF)2]2 and [(dpp-BIAN)NdCl(THF)2]2

2007 ◽  
Vol 62 (9) ◽  
pp. 1107-1111 ◽  
Author(s):  
Herbert Schumann ◽  
Markus Hummert ◽  
Anton N. Lukoyanov ◽  
Valentina A. Chudakova ◽  
Igor L. Fedushkin
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Radical Anion ◽  
Organometallic Compounds ◽  
Single Crystal Structure ◽  
System Synthesis ◽  
X Ray ◽  
Ligand System ◽  
Metal Atoms

Oxydation of (dpp-BIAN)Ca(THF)4 with 0.5 equiv. of I2 in THF yields [(dpp-BIAN)CaI(THF)2]2 (1). A corresponding neodymium compound [(dpp-BIAN)NdCl(THF)2]2 (2) has been obtained by reaction of (dpp-BIAN)Na2 with NdCl3 in THF. The X-ray single crystal structure analyses show 1 and 2 to be isostructural dimers containing octahedrally coordinated metal atoms bridged by the respective halides. The chelating dpp-BIAN ligand acts as a radical anion in the Ca2+ complex 1 and as a dianion in the Nd3+ complex 2, respectively.

Eine pentagonal pyramidale Koordination des Bismuts. Kristallstruktur von Methylbismutbis( diethyldithiocarbamat) / A Pentagonal Pyramidal Coordination of Bismut. Crystal Structure of Methylbismuthbis( diethyldithiocarbamate)

1979 ◽  
Vol 34 (7) ◽  
pp. 1037-1039 ◽  
Author(s):  
Christian Burschka ◽  
Markus Wieber
Keyword(s):  
Crystal Structure ◽  
Free Electron ◽  
Title Compound ◽  
Crystalline State ◽  
Electron Pair ◽  
Benzene Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Free Electron Pair

Abstract Methylbismuth-bis(diethyldithiocarbamate), X-ray The crystal structure of the title compound, recrystallized from ethanol, was solved by means of X-ray diffraction methods and could be refined to an i?-value of 0.050 with 2126 reflections observed. In contrast to its behaviour in benzene solution, where the compound is monomeric, in the crystalline state dimeric units are formed by intermolecular Bi-S-interactions. The bismuth atoms are coordinated in form of a slightly distorted pentagonal pyramid with the free electron pair presumably directed opposite the apical C-atom.

The structures of indoiyl(alkoxy)carbenium tetrafluoroborates: a new class of highly stabilized carbenium ions

1989 ◽  
Vol 44 (6) ◽  
pp. 659-665 ◽  
Author(s):  
Ulf Pindur ◽  
Ludwig Pfeuffer ◽  
Camran Flo ◽  
Werner Massa ◽  
Karin Seitz
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Crystalline State ◽  
X Ray Diffraction ◽  
Carbenium Ions ◽  
X Ray ◽  
Axial Chirality ◽  
New Class ◽  
Charge Distributions ◽  
C Nmr

The conformations of and charge distributions in indolyl(alkoxy)carbenium tetrafluoroborates 2, a new class of highly stabilized carbenium ions, were investigated by 1H and 13C NMR spectroscopy and the crystal structure of indol-3-yl(methoxy)phenylcarbenium tetrafluoroborate (2e) was determined by X-ray diffraction methods. The phenyl-substituted cation of 2e exhibits axial chirality in the crystalline state

Crystal structure – reactivity correlations in the solid state photochemistry of N-(tert-butyl)succinimide

1994 ◽  
Vol 72 (9) ◽  
pp. 1952-1960 ◽  
Author(s):  
Tai Y. Fu ◽  
John R. Scheffer ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Solid State ◽  
Crystalline State ◽  
Crystal And Molecular Structure ◽  
Carbonyl Oxygen ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Tert Butyl ◽  
Close Contacts

In order to provide experimental evidence on the stereoelectronic requirements for intramolecular hydrogen atom abstraction by carbonyl oxygen, N-(tert-butyl)succinimide, 1, was investigated by the crystal structure – reactivity correlation method. In this method, the success or failure of a given reaction in the crystalline state is correlated with the geometric parameters associated with the process as determined by X-ray crystallography. In the case of N-(tert-butyl)succinimide, the crystal and molecular structure shows that the molecule adopts a conformation in which there are very close contacts (d = 2.17–2.24 Å) between the carbonyl oxygen atoms and certain γ-hydrogen atoms on the tert-butyl group. In accord with these close contacts, ultraviolet irradiation of N-(tert-butyl)succinimide in the crystalline state leads to transfer of one of the γ-hydrogen atoms from carbon to oxygen. This produces a 1,4-biradical which closes to form a cyclobutanol, and the cyclobutanol undergoes ring opening to afford the final stable product, tetrahydro-1H-azepine-2,5-dione, 2. The crystal and molecular structure of photoproduct 2 is also reported. In contrast to many solid state transformations, there was no discernable melting of the crystals during reaction, and complete conversions of 1 into 2 could be achieved. The isolated chemical yield of photoproduct 2 from the solid state reaction (79%) is in fact considerably higher than that reported by Kanaoka and Hatanaka for the corresponding solution phase process (49%). This permitted the solid state reaction to be followed to 100% conversion by X-ray powder diffractometry, which showed that the process is a single crystal-to-polycrystalline transformation involving a regular and progressive conversion of 1 into 2 with no obvious diffraction peaks that might be attributable to the intermediate cyclobutanol.

Polymorphs of the antiviral drug ganciclovir

2017 ◽  
Vol 73 (12) ◽  
pp. 1116-1120 ◽  
Author(s):  
Roxana L. Roque-Flores ◽  
Ilia A. Guzei ◽  
Jivaldo do Rosario Matos ◽  
Lian Yu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Liquid State ◽  
Crystalline State ◽  
Antiviral Drug ◽  
Molecular Conformations ◽  
X Ray ◽  
Metastable Form ◽  
Cytomegalovirus Infections ◽  
Single Conformer

Ganciclovir (GCV; systematic name: 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1H-purin-6-one), C9H13N5O4, an antiviral drug for treating cytomegalovirus infections, has two known polymorphs (Forms I and II), but only the structure of the metastable Form II has been reported [Kawamura & Hirayama (2009). X-ray Struct. Anal. Online, 25, 51–52]. We describe a successful preparation of GCV Form I and its crystal structure. GCV is an achiral molecule in the sense that its individual conformers, which are generally chiral objects, undergo fast interconversion in the liquid state and cannot be isolated. In the crystalline state, GCV exists as two inversion-related conformers in Form I and as a single chiral conformer in Form II. This situation is similar to that observed for glycine, also an achiral molecule, whose α-polymorph contains two inversion-related conformers, while the γ-polymorph contains a single conformer that is chiral. The hydrogen bonds are exclusively intermolecular in Form I, but both inter- and intramolecular in Form II, which accounts for the different molecular conformations in the two polymorphs.

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