Transition metal .sigma.-acyls. III. Crystal structure and molecular geometry of (carbonyl-3,5-cyclohexadiene-1,2-diyl-cyclopentadienediyl)pentacarbonyldiiron, including the location and refinement of all hydrogen atoms

1975 ◽  
Vol 14 (7) ◽  
pp. 1680-1685 ◽  
Author(s):  
Melvyn R. Churchill ◽  
Shirley W. Y. Chang
Keyword(s):  
Crystal Structure ◽  
Transition Metal ◽  
Molecular Geometry ◽  
Hydrogen Atoms

scholarly journals Crystal structure of benzanthrone – a redetermination for correct molecular geometry and localization of hydrogen atoms

2021 ◽  
Vol 236 (1) ◽  
pp. 139-141
Author(s):  
Pholani Manana ◽  
Eric C. Hosten ◽  
Richard Betz
Keyword(s):  
Crystal Structure ◽  
Molecular Geometry ◽  
Hydrogen Atoms

AbstractC17H10O, orthorhombic, P212121 (no. 19), a = 5.0604(12) Å, b = 14.672(3) Å, c = 14.846(3) Å, V = 1102.2(4) Å3, Z = 4, Rgt(F) = 0.0432, wRref(F2) = 0.1022, T = 200(2) K.

Magnetic Volume Effect of Hydrogen Diffusion in Palladium

2020 ◽  
Vol 310 ◽  
pp. 29-33
Author(s):  
Sarantuya Nasantogtokh ◽  
Xin Cui ◽  
Zhi Ping Wang
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Magnetic Moments ◽  
Interstitial Site ◽  
Volume Effect ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Octahedral Interstitial Site

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

Crystal structure of pomalidomide Form I, C13H11N3O4

2021 ◽  
pp. 1-6
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Hydrogen Atoms ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Amine Hydrogen

The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

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