Three novel Cu(I)-C2H4 adducts bearing 4-(2-pyridyl)pyrimidine were self-assembled, and the roles of anion and solvent were proved in the formation process.
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Boat and Chair Shaped Hexahalogen Synthons.
Chem Asian J
March 2023
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM), 695551, Thiruvananthapuram, Kerala, India.
Non-covalent halogen bonding interactions are quintessential in crystal engineering for the construction of distinctive supramolecular synthons. Here, we report the first crystalline evidences of unique boat and chair shaped cyclic hexahalogen synthons in the crystal structures of α,α,α',α',4-pentabromo-o-xylene (PBX) and α,α,α',α',4,5-hexabromo-o-xylene (HBX) respectively. Nature and stability of constituent interactions in the supramolecular synthons are scrutinized with the help of quantum-chemical calculations.
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Institute of Physical Science and Information Technology, Anhui University, Hefei, Anhui, 230601, China; Life Sciences, Anhui University, Hefei, Anhui, 230601, China. Electronic address:
Lpg0189 is a type II secretion system-dependent extracellular protein with unknown function from Legionella pneumophila. Herein, we determined the crystal structure of Lpg0189 at 1.98 Å resolution by using single-wavelength anomalous diffraction (SAD).
View Article and Find Full Text PDFIncrease in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water.
J Chem Phys
August 2018
Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur, UP 208016, India.
At the limit of stability of a supercooled tetrahedral liquid modeled by monatomic (mW) water potential, it was recently shown that relaxation occurs across a unique value of per particle potential energy ( ), which corresponds to a dynamical (non-stationary) condition of Gibbs free energy function (, , , ): [(/)/ = 0] and [(/)/ ≠ 0]. In this work, we explore the inherent structures responsible for the formation of the amorphous states through such a mechanism of relaxation of mW liquid. We first identify 6-member boat and chair shaped rings using a criterion based on the internal dihedral angles.
View Article and Find Full Text PDFA one-dimensional coordination polymer with a three-dimensional supramolecular framework: catena-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ3-4,4'-sulfonyldibenzoato] trihydrate].
Acta Crystallogr C
March 2013
Department of Chemistry, Yancheng Teachers' College, Yancheng 224002, People's Republic of China.
In the title mixed-ligand metal-organic polymeric compound, {[Cd(C14H8O6S)(C16H16N2)]·3H2O}n, the asymmetric unit contains a crystallographically unique Cd(II) atom, one doubly deprotonated 4,4'-sulfonyldibenzoic acid (H2SDBA) ligand, one 3,4,7,8-tetramethyl-1,10-phenanthroline (TMPHEN) molecule and three solvent water molecules. Each Cd(II) centre is six-coordinated by two O atoms from a chelating carboxylate group of a SDBA(2-) ligand, two O atoms from monodentate carboxylate groups of two different SDBA(2-) ligands and two N atoms from a chelating TMPHEN ligand. There are two coordination patterns for the carboxylate groups of the SDBA(2-) ligand, with one in a μ1-η(1):η(1) chelating mode and the other in a μ2-η(1):η(1) bis-monodentate mode.
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Dalton Trans
January 2009
Research Institute for Science and Technology, Kinki University, Kowakae, Higashi-Osaka, Osaka, Japan.
Three novel Cu(I)-C2H4 adducts bearing 4-(2-pyridyl)pyrimidine were self-assembled, and the roles of anion and solvent were proved in the formation process.
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