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Solution and Solid-State Studies of Doubly Trimethylene-Bridged Tetraalkyl p -Phenylenediamine Diradical Dication Conformations
X-ray crystallographic structures are reported for 1(Me)2+(SbCl6−)2·2CH3CN, 2(Et)2+(SbF6−)2·2CH3CN·2CH2Cl2, and 1(iPr)2+(SbF6−)2, which also contained unresolved solvent and is in a completely differe
NIAID Data Ecosystem90
Data from: Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1. Structural and molecular modeling studies
Nystatin A 1 , a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonisati
WILEY2016-07-14 更新20
Conformation and structural features of diuron and irgarol: insights from quantum chemistry calculations.
A set of conformational relevant structures of Diuron and Irgarol (two biocides) obtained from conformational analyses carried out using Density Functional Theory (DFT). The geometries are given in th
NIAID Data Ecosystem10
Polymorphism in Fuchsones
Seven 2,6-disubstituted fuchsones (fuchsone = 4-(α,α-diphenylmethylene)-1,4-benzoquinone, R = H, Me, i-Pr, t-Bu, Ph, Cl, Br) were synthesized and crystallized from different solvents to find new polym
NIAID Data Ecosystem70
Root-mean-squared deviation for 7-AIH+
This dataset contains the root-mean-squared deviation (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of
Figshare2022-01-29 更新10
