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TITVEX conformers
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创建时间：
2018-03-25
相关数据集
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
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Structures and Rotational Barriers of a Diiodobinorsnoutane: Energetic Preference for Gauche Conformation
The diiodobinorsnoutane, bi(5-iodopentacyclo[4.3.0.02,4.03,8.05,7]non-4-yl) (5), exists in a sterically hindered gauche conformation rather than an anti or an averaged (freely rotating) C2v structu
NIAID Data Ecosystem60
Internal coordinates for 7-AIH+ (cc-pVDZ)
Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 7-azaindole extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors
Figshare2021-06-29 更新20
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
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Ramachandran Plots
Ramachandran plots are available for native, relaxed and refined versions of the models.
Figshare2024-05-29 更新30
