solvent molecules
![SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH
... small molecules, residual peaks in the difference Fourier map that will not yield to refinement are usually suspected to be solvent molecules if the peaks are positioned away from the otherwise ...
6
Adsorption of common solvent molecules on graphene and MoS2 from first principles
... a solvent to prevent the resulting monolay- ers from re-aggregating, while solutions of functional atoms and molecules are routinely used to modify the properties of the ...the solvent and layered ...
8
Syntheses and crystal structures of [IrIII{C(CHCO2Et)(dppm)2 κ4P,C,C′,P′}ClH]Cl·2 75CH2Cl2 and its derivatives, [IrIII{C(CHCO2Et)(dppm)2 κ4P,C,C′,P′}(CH2CO2Et)Cl]Cl·CH3OH·0 5H2O, [IrIII{C(CHCO2Et)(dppm)2 κ4P,C,C′,P′}Cl2]Cl·CH3OH·2H2O and [IrIII{C(CHCO2Et)(dppm)2 κ4P,C,C′,P′}(CH2CO2Et)(CO)]Cl2·2CH2Cl2·1 5H2O
... (O7) solvent molecules are disordered around an inversion centre and were refined with ...dered solvent molecules were omitted from the ...
56
Di μ chlorido bis[chlorido(η5 pentamethylcyclopentadienyl)rhodium(III)] chloroform trisolvate
... The title compound, (I), first synthesized by Kang et al., (1969) and characterized by X-ray structure analysis at 295 K a few years later (Churchill et al., 1977), has been crystallized with solvent ...
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The effect on structural and solvent water molecules of substrate binding to ferric horseradish peroxidase
... that occur in the local chemical environment of the ligand. These fluctuations can take the form of motion of the protein scaffold or of nearby solvent molecules and lead to small changes of the frequency ...
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Bis(2,2′ bipyridine)nitratocopper(II) nitrate
... The inclusion of solvent water in the four previously reported [Cubipy2NO3]+ structures introduces hydrogen bonding between the anion and solvent molecules and the packing arrangements i[r] ...
10
3,4 (Methylenedioxy)benzaldehyde benzoylhydrazone ethanol solvate
... In the crystal structure, hydrogen bonds link 3,4-methylenedioxybenzaldehyde benzoylhydrazone molecules to ethanol solvent molecules; aromatic stacking interactions are also found... # 2[r] ...
8
Investigation of ultrasonic velocity and related acoustical parameters of n–(2-hydroxybenzylidene)-3-substituted pyridine-2-amine schiff base derivatives in ethanol-water mixture at 293, 297 and 300 k
... water molecules and organic solvent molecules with substituted Schiff bases, measured in terms of acoustic parameters like apparent molar compressibility ( k ), specific acoustic impedance (Z) and ...
5
Boc tyrosyl D alanyl glycyl N methyl phenylalanyl O methyl methionine hydrate: a protected analog of metkephamid
... peptide molecules form an extensive hydrogen bonded network (Table ...peptide molecules are linked across the chains by six hydrogen bonds ...the solvent (i.e. water) molecules form hydrogen ...
21
(RC,SFe) 1 [3,5 Bis(trifluoromethyl)phenyl] 3 {1 [2 (diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)
... are solvent acessible voids in the crystal structure that accomodate solvent molecules in a very disordered way which were corrected for by back-Fourier transformation of all density found in the ...
15
(3S*,16S*,20R*,22R*,24S*) 3,22,25 Trihydroxy 16,24:20,24 diepoxycholest 5 en 3 yl acetate methanol solvate
... independent molecules in the asymmetric unit. Suberoretisteroid A molecules and methanol solvent molecules are linked via intermolecular O—H O hydrogen bonds to form two independent ...
18
THE STRUCTURE OF A HYDRATED 1-2 COMPLEX OF "ADENYLYL(3'-5')ADENOSINE-PROFLAVINE HEMISULFATE
... Solvent molecules lie in the continuous channels between columns of stacked heterocyclic rings.. Introduction.[r] ...
9
[N,N′ Ethylenebis(salicylideneiminato)]nickel(II) dimethylformamide solvate
... The structure of (I) has pseudo-translational symmetry in the crystallographic c direction. This symmetry is only broken by the orientation of the C15ÐC16 bridge and by the arrangement of the DMF solvent ...
9
Crystal structure of a binuclear mixed valence ytterbium complex containing a 2 anthracene substituted phenoxide ligand
... toluene solvent molecules are also present and they are all disordered over two positions and modelled with rigid groups and restraints ...toluene molecules were modelled at 50% occupancy each and ...
32
Crystal structure and luminescent properties of bis[2,6 dimethyl 3 (pyridin 2 yl κN)pyridin 4 yl κC4](2,2,6,6 tetramethylheptane 3,5 dionato κ2O,O′)iridium(III) ethyl acetate monosolvate
... In the extended structure, pairs of inversion-related Ir III complexes are linked by C—H interactions (Table 2, yellow dashed lines in Figs. 2 and 3) between H9 with Cg2 and H33A with Cg1 (Cg1 and Cg2 are the centroids ...
14
Crystal structure of cis tetraaquadichloridocobalt(II) sulfolane disolvate
... water molecules from one complex unit towards one chloride ligand of the neighbouring ...Two solvent molecules per complex are attached to this infinite chain via O—H O hydrogen bonds in which water ...
7
“Volumetric and Viscometric Studies on Aqueous Ibuprofen Solutions at Temperatures” by Sulochana Singh, Upendra Nath Dash, India.
... in solvent, some of the solvent molecules are wrenched out of the solvent structure because of solute-solvent interactions and this causes an increase in viscosity of solution (a ...
5
A finite element method for transient analysis of concurrent large deformation and mass transport in gels
... elastic solid. Biot 共1941兲 combined the thermodynamic theory and Darcy’s law for mass transport in a porous me- dium. Both Gibbs and Biot used phenomenological free- energy functions, and their works were not specific ...
10
Application of Molecular Modeling to Polymer Grafted Nanostructures
... Brush Molecules inside the Slitpore as Smart Molecular Sieves When attached to the interior walls of a slit pore comb polymers form a planar brush with individual molecules stretching away from the ...
128
(20S) 2α,3β,12β Trihydroxydammar 24 ene 20 O β D glucopyranoside (Gynosaponin TN1) as the 2 5 methanol solvate
... dammar-24-ene molecules, together with five methanol solvent molecules; one of the solvent molecules is disordered over two sites with occupan- cies of ...dammar-24-ene molecules ...
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