Preparation and X-ray crystal structure of guanidinium oxalate dihydrate monoperhydrate: a novel example of crystal engineering

1976 ◽  
pp. 358 ◽  
Author(s):  
John M. Adams ◽  
Robin G. Pritchard ◽  
John M. Thomas
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
X Ray ◽  
Oxalate Dihydrate

Are gamma amino acids promising tools of crystal engineering? – Multicomponent crystals of baclofen

CrystEngComm ◽  
2015 ◽  
Vol 17 (43) ◽  
pp. 8264-8272 ◽  
Author(s):  
Nikoletta B. Báthori ◽  
Ornella E. Y. Kilinkissa
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Amino Acids ◽  
Crystal Engineering ◽  
Sulfonic Acid ◽  
Dicarboxylic Acids ◽  
Monocarboxylic Acids ◽  
X Ray ◽  
Toluene Sulfonic Acid

The crystal structure, thermal analysis and powder X-ray analysis of the multicomponent crystals formed between baclofen and selected monocarboxylic acids, dicarboxylic acids and p-toluene sulfonic acid are presented.

A top–down approach to crystal engineering of a racemic Δ2-isoxazoline

2014 ◽  
Vol 70 (1) ◽  
pp. 172-180 ◽  
Author(s):  
Giuseppe M. Lombardo ◽  
Antonio Rescifina ◽  
Ugo Chiacchio ◽  
Alessia Bacchi ◽  
Francesco Punzo
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
Density Functional ◽  
Crystal Habit ◽  
X Ray Diffraction ◽  
Top Down ◽  
Functional Theory ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The crystal structure of racemic dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate, C13H12N2O7, has been determined by single-crystal X-ray diffraction. By analysing the degree of growth of the morphologically important crystal faces, a ranking of the most relevant non-covalent interactions determining the crystal structure can be inferred. The morphological information is considered with an approach opposite to the conventional one: instead of searching inside the structure for the potential key interactions and using them to calculate the crystal habit, the observed crystal morphology is used to define the preferential lines of growth of the crystal, and then this information is interpreted by means of density functional theory (DFT) calculations. Comparison with the X-ray structure confirms the validity of the strategy, thus suggesting this top–down approach to be a useful tool for crystal engineering.

Crystal Engineering towards Design of Macrocyclic Coordination Compounds: Crystal Structure of Rubidium Tetrachloro-and Tetracyanoaurate(III) Complexes with 18-Crown-6

1998 ◽  
Vol 53 (7) ◽  
pp. 683-688 ◽  
Author(s):  
Julia A. Manskaya ◽  
Konstantin V. Domasevitch ◽  
Vera V. Ponomareva ◽  
Joachim Sieler ◽  
Volodimir N. Kokozay
Keyword(s):  
Crystal Structure ◽  
Crown Ether ◽  
Crystal Engineering ◽  
Coordination Compounds ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Rubidium Atom ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Mean

Abstract The new macrocyclic complexes of composition Rb(18-crown-6)AuX4 (X = Cl (1) and CN (2)) have been prepared and characterized by X-ray crystallography (1: monoclinic, space group P21/n, with a = 8.747(1), b = 8.366(1), c = 15.404(1) Å; β = 104.37(1)°, V = 1092.0(3) Å3 , Z = 2; final R1 =0.025 for 2030 independent reflections used; 2: monoclinic, space group P21/c, with a = 14.765(3), 6 = 17.134(3), c = 8.855(2) Å; β = 90.20(1)°, V = 2240.2(8) Å3, Z = 4; final R1 = 0.080 for 2034 independent reflections used). Both structures consist of Rb(18-crown-6)+ cations (A) and complex aurate(III) anions AuX4- (B). Complex 1 has a linear polymeric array -A-B-A-B-(Rb-Cl 3.604(3), 3.654(3) Å) with the rubidium ions disordered 0.276(2) Å above and below the crown ether plane (Rb-O 2.819(5)-2.884(5) Å, av. 2.846(5) Å). The positioning of the rubidium atom away from the center of the 18-crown-6 is effected by the packing of the Rb(18-crown-6)+ and AuCl4- moieties, and by the resemblance in the charge and symmetry of the cationic and anionic parts of the structure. Complex 2 has a zig-zag polymeric array -A-B-A-B-(Rb-N 2.92(2), 2.94(1) Å) with orthogonal disposition of Rb(18-crown-6)+ and Au(CN)4- planes. The rubidium atom is situated 0.90(2) Å above the mean plane of the macrocyclic oxygen atoms (Rb-O 2.93(5)-3.15(4) Å) and adopts a typical “sunrise coordination”.

A study on α-RuCl3 crystal structure by scanning tunneling microscopy

1989 ◽  
Vol 47 ◽  
pp. 30-31
Author(s):  
H.-J. Cantow ◽  
H. Hillebrecht ◽  
S. Magonov ◽  
H. W. Rotter ◽  
G. Thiele
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Scanning Tunneling Microscopy ◽  
Electron Density ◽  
Structure Determination ◽  
Electron Density Distribution ◽  
Scanning Tunneling ◽  
Monoclinic Space Group ◽  
Tunneling Microscopy ◽  
X Ray

From X-ray analysis, the conclusions are drawn from averaged molecular informations. Thus, limitations are caused when analyzing systems whose symmetry is reduced due to interatomic interactions. In contrast, scanning tunneling microscopy (STM) directly images atomic scale surface electron density distribution, with a resolution up to fractions of Angstrom units. The crucial point is the correlation between the electron density distribution and the localization of individual atoms, which is reasonable in many cases. Thus, the use of STM images for crystal structure determination may be permitted. We tried to apply RuCl3 - a layered material with semiconductive properties - for such STM studies. From the X-ray analysis it has been assumed that α-form of this compound crystallizes in the monoclinic space group C2/m (AICI3 type). The chlorine atoms form an almost undistorted cubic closed package while Ru occupies 2/3 of the octahedral holes in every second layer building up a plane hexagon net (graphite net). Idealizing the arrangement of the chlorines a hexagonal symmetry would be expected. X-ray structure determination of isotypic compounds e.g. IrBr3 leads only to averaged positions of the metal atoms as there exist extended stacking faults of the metal layers.

X-ray Crystal Structure of ?9-THC-tosylate

Planta Medica ◽  
2008 ◽  
Vol 74 (03) ◽  
Author(s):  
W Gul ◽  
P Carvalho ◽  
D Slade ◽  
M Avery ◽  
JR Duchek ◽  
...  
Keyword(s):  
Crystal Structure ◽  
X Ray

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

Single Crystal Growth of High-Pressure Phases of Ice and Salt Hydrate Far Below the Original Melting Point by Mixing Alcohol: Crystal Structure Determination of Magnesium Chloride Heptahydrate

2020 ◽  
Author(s):  
Keishiro Yamashita ◽  
Kazuki Komatsu ◽  
Hiroyuki Kagi
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Crystal Growth ◽  
Single Crystal ◽  
Room Temperature ◽  
Growth Technique ◽  
Salt Hydrate ◽  
X Ray

An crystal-growth technique for single crystal x-ray structure analysis of high-pressure forms of hydrogen-bonded crystals is proposed. We used alcohol mixture (methanol: ethanol = 4:1 in volumetric ratio), which is a widely used pressure transmitting medium, inhibiting the nucleation and growth of unwanted crystals. In this paper, two kinds of single crystals which have not been obtained using a conventional experimental technique were obtained using this technique: ice VI at 1.99 GPa and MgCl<sub>2</sub>·7H<sub>2</sub>O at 2.50 GPa at room temperature. Here we first report the crystal structure of MgCl2·7H2O. This technique simultaneously meets the requirement of hydrostaticity for high-pressure experiments and has feasibility for further in-situ measurements.

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