MOLECULAR AND CRYSTAL STRUCTURE
Self-Assembling Peptide Nanomaterials: Molecular Dynamics Studies, Computational Designs And Crystal Structure Characterizations
... the molecular interactions in such systems make it interesting to study and to understand the fundamental principles that determine the self-assembly of nanostructures and morphologies in ...by molecular ...
126
Crystal structure, spectral characterization, molecular modeling studies and structural effects of the proton transfer process for (E)-5-methoxy-2-[(3,4-dimethylphenylimino) methyl]phenol
... optimized molecular geometry obtained from the DFT B3LYP/6- 311+G(d,p) calculations is very close to the mo- lecular geometry in the solid crystal ...the molecular geometry effectively by changing ...
14
Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate
... Research interest on co-crystals or organic complex salts in recent years has been prompted by their potential utilization in the pharmaceutical industry (Blagden et al., 2014; Duggirala et al., 2016). Imidazole and ...
8
1,4 Bis[(2,6 dimethoxyphenyl)ethynyl]benzene
... the molecular and crystal structure of 1,4-bis[(2,6-dimethoxyphenyl)ethynyl]benzene, which is a 1,4-bis(phenylethynyl)benzene derivative substituted by four methoxy groups at the terminal benzene ...
9
Crystal structure of 9,20 dimethyl 1,8,12,19 tetraazatetracyclo[17 3 1 02,7 013,18]tricosane dihydrate from synchrotron X ray data
... single crystal of this compound for structure determination using X-ray ...the molecular and crystal structure of 3,14-dimethyl-2,6,13,17-tetraaza- ...
10
Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles
... long molecular axis slip 72 and hence charge transfer integral varies systematically with 73 halo substitution on the phenyl groups while the short axis slip 74 is controlled to within ...one structure, as ...
11
Mott localization in the correlated superconductor Cs3C60 resulting from the molecular Jahn-Teller effect
... in crystal structure, inducing a crystal field with lower symmetry which distorts the fulleride molecular ...low-symmetry crystal field, the external and internal contributions could ...
6
Vol 6, No 7 (2017)
... As described in the preceding Results part, the four conformers have common topology that two aryl groups are non-coplanarly situated to the acenaphthene unit and oriented in the same direction against the acenaphthene ...
8
Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography
... the crystal packing in dictating the dihedral angle in 1, an isolated molecule from the optimised crystal structure was subjected to a geometry optimisation with all atomic positions allowed to ...
23
Vol 3, No 8 (2014)
... neighbouring molecular pairs in 3-acetylcoumarin derivatives shows the presence of different intermolecular interactions participating in the crystal ...the crystal structure and makes only a ...
7
1,6,6 Trimethyl 1,2,6,7,8,9 hexahydrophenanthro[1,2 b]furan 10,11 dione
... The asymmetric unit of (I) contains two crystallographically independent molecules (Fig. 1). The corresponding bond lengths of these two molecules agree with each other (Table 1). The C14—C15 and C33—C34 bond distances ...
13
Crystal and Molecular Structure of 2 Amino 3 Ethyl Carboxamido 4 Metyl 5 Carboxy Ethyl Thiophene
... The crystal structure of this compound was re- fined by least-squares method on the basis of all ob- served reflections using SHELXL-97 [7] present in WinGx [8] (version ...The molecular connectivity ...
5
N Butoxycarbonyl 5 oxo L proline ethyl ester
... The crystal structure of the title compound is a simple example which demonstrates the importance of weak C–H···O interactions assuming significance in optimizing supramolecular aggregation in ...as ...
10
Crystal structure of 1 anilino 5 methyl 1H 1,2,3 triazole 4 carboxylic acid monohydrate
... A research of the Cambridge Structural Database (CSD version 5.40, update of November 2018; Groom et al., 2016) for N-phenyl-1H-1,2,3-triazol-1-amine derivatives gave 18 hits for structures that include atomic ...
8
Synthesis and Crystal Structure Determination of 4’,9’,4”,9” Tetra t Butyl 1’,6’,1”,6” Tetramethoxy 2,5 Dithia[3 3] Metabiphenylophane
... exact structure in the crystal was de- termined via single crystal X-ray diffraction ...The crystal space and the molecular cavity were filled effectively by the two methoxy ...
7
N,N′ (4,5 Dimethyl 1,2 phenylene)bis(pyridine 2 carboxamide)
... The molecular conformation is stabilized by intramolecular N—H···N interactions and in the crystal structure an intermolecular asymmetric cyclic hydrogen-bonding association involving both amide N—H ...
8
cis Aquachlorobis(1,10 phenanthroline)nickel(II) chloride 4 hydroxybenzoic acid dihydrate
... The crystal structure of (I) consists of Ni II complex cations, uncoordinated chloride anions, free 4-hydroxybenzoic acid (HBA) and uncoordinated water ...The molecular structure of (I) is ...
10
6,6’-Dimethoxygossypol: Molecular Structure, Crystal Polymorphism, and Solvate Formation.
... Diffraction data was collected with a Bruker single crystal x-ray diffractometer fitted with a graphite monochromator. The detector consisted of a SMART 1K CCD detector (Table 1). Diffraction data was collected ...
67
Mononuclear and Dinuclear Copper(II) Complexes Containing N, O and S Donor Ligands: Synthesis, Characterization, Crystal Structure Determination and Antimicrobial Activity of [Cu(phen)(tda)].2H2O and [(phen)2Cu(µ-tda)Cu(phen)](ClO4)2.1.5H2O
... Synthesis, Structure, and Spectroscopic Properties of Copper(II) Compounds Containing Nitrogen-Sulphur Donor Ligands; the Crystal and Molecular Structure of Aqua[1,7-bis(N- Methylbenzimidazol- ...
13
1,2,3 Trihydroxybenzene–1,3,5 triazine (1/1)
... of crystal engineering, in order to facilitate the rational design of supramolecular structures (Desiraju, 1989, 2005; Braga, ...and crystal packing in molecular co-crystals formed by ‘acidic’ and ...
9