Crystal structure studies of Group V chalcogenide compounds. I. The structure of tricyclohexylphosphine sulphide

1977 ◽  
Vol 55 (17) ◽  
pp. 3081-3085 ◽  
Author(s):  
K. Ann Kerr ◽  
P. M. Boorman ◽  
B. S. Misener ◽  
J. G. H. van Roode
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Rigid Body ◽  
Bond Length ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Direct Methods ◽  
Group V ◽  
Full Matrix ◽  
Space Group

Crystals of tricyclohexylphosphine sulphide, C18H33PS, are orthorhombic, a = 10.906(2), b = 15.836(2), c = 10.362(2) Å, Z = 4, space group Pn21a. The structure was solved by direct methods and refined by full-matrix least-squares procedures to a final Rω of 0.058 for all 1209 reflexions with sin θ/λ ≤ 0.5377.Although second harmonic generation unambiguously established the correct space group as Pn21a, parameters reported here refer to the centrosymmetric space group Pnma. The geometry at phosphorus is approximately tetrahedral with an average P—C distance of 1.838(2) Å. Angles at phosphorus range from 105.4° to 113.2°. The P=S bond length of 1.966(2) Å is one of the longest bonds of this type so far reported. Rigid body analysis of thermal parameters suggests that the 'true' bond lengths are even longer.

Characterization of the room-temperature phase of Tl2MoO4: crystal structure, symmetry mode analysis and second-harmonic generation measurements

2001 ◽  
Vol 57 (2) ◽  
pp. 142-150 ◽  
Author(s):  
Karen Friese ◽  
Mois I. Aroyo ◽  
Cesar L. Folcia ◽  
Gotzon Madariaga ◽  
Tomasz Breczewski
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Monoclinic Phase ◽  
Second Harmonic ◽  
Mode Analysis ◽  
Temperature Phase ◽  
High Symmetry ◽  
Space Group ◽  
Symmetry Mode

The crystal structure of the glaserite-related compound dithallium(I)–molybdate(VI), which at 293 K crystallizes monoclinic, space group C121 with lattice parameters a = 10.565 (3), b = 6.418 (1), c = 8.039 (2) Å, β = 91.05 (4)°, has been determined. The structure was refined as an inversion twin to a final R(F all) value of 0.0611 for 1006 unique reflections [R(F obs) = 0.0285 for 644 observed reflections]. Second-harmonic generation measurements led to a value of d eff = 5.5 ± 0.5 pm V−1 as an estimation of the second-harmonic conversion efficiency at phase matching. Symmetry mode analysis shows that, in general, primary modes have the highest amplitudes, yet surprisingly some of the secondary modes assume amplitudes of comparable magnitude. A comparison of the phase at 293 K with that at 350 K (space group P\overline{3}m1) shows that the main change can be described as a rotation of the molybdate tetrahedra around the trigonal a(b) axis. The molybdate tetrahedra as well as the octahedra around one of the symmetry-independent Tl atoms are more strongly distorted in the monoclinic phase. The coordination number for the other two Tl atoms is decreased from 12 and 10 in the high-symmetry phase to 10 and 9 in the monoclinic phase. Furthermore, the number of common edges between the Tl and Mo coordination polyhedra is reduced and the common face which is observed between them in the high-temperature phase is changed to a common edge in the low-temperature phase. The contribution of the primary symmetry modes leads exactly to this change in the coordination spheres of the atoms.

scholarly journals Anomalously Strong Second‐Harmonic Generation in GaAs Nanowires via Crystal‐Structure Engineering

2021 ◽  
pp. 2104671
Author(s):  
Bin Zhang ◽  
Jan E. Stehr ◽  
Ping‐Ping Chen ◽  
Xingjun Wang ◽  
Fumitaro Ishikawa ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Gaas Nanowires ◽  
Structure Engineering

scholarly journals Crystal Structure and Properties of a UV-Transparent High-Pressure Polymorph of Mg3 TeO6 with Second Harmonic Generation Response

2019 ◽  
Vol 2019 (43) ◽  
pp. 4668-4676 ◽  
Author(s):  
Elisabeth Selb ◽  
Lisa Declara ◽  
Lkhamsuren Bayarjargal ◽  
Maren Podewitz ◽  
Martina Tribus ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Structure And Properties

Reaction of N,N′-dihydroxy-.N,N′-dimethylmethanediamine with phenylboronic acid and the crystal and molecular structure of N,N′-dihydroxy-N,N′-dimethylmethanediamine

1989 ◽  
Vol 67 (11) ◽  
pp. 1959-1963 ◽  
Author(s):  
Wolfgang Kliegel ◽  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Phenylboronic Acid ◽  
Direct Methods ◽  
Exact Formula ◽  
Full Matrix ◽  
Space Group ◽  
Hydrogen Bonded

The reaction of N,N′-dihydroxy-N,N′-dimethylmethanediamine with phenylboronic acid leads to the product 1,7-dimethyl-3,5-diphenyl-2,4,6-trioxa-7-aza-1-azonia-3-bora-5-boratabicyclo[3.3.0]octane rather than the expected product 1,5-dimethyl-3-phenyl-1,5-diaza-2,4-dioxa-3-boracyclohexane. The structure of N,N′-dihydroxy-N,N′-dimethylmethanediamine has been determined and is discussed in terms of its reaction with PhB(OH)2. Crystals of N,N′-dihydroxy-N,N′-dimethylmethanediamine are tetragonal, a = 8.5346(3), c = 8.4178(7) Å, Z = 4, space group P421c. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.036 and Rw of 0.038 for 333 reflections with I ≥ 3σ(I). The structure consists of hydrogen-bonded dimers having exact [Formula: see text] symmetry. Keywords: N,N′-dihydroxy-N,N′-dimethylmethanediamine, crystal structure.

ChemInform Abstract: Second-Harmonic Generation and Crystal Structure of the Diamond-Like Semiconductors Li2CdGeS4and Li2CdSnS4.

ChemInform ◽  
2009 ◽  
Vol 40 (43) ◽  
Author(s):  
Jonathan W. Lekse ◽  
Meghann A. Moreau ◽  
Katie L. McNerny ◽  
Jeongho Yeon ◽  
P. Shiv Halasyamani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic

The Crystal Structure of Dimedone

1975 ◽  
Vol 53 (7) ◽  
pp. 1046-1050 ◽  
Author(s):  
Ishwar Singh ◽  
Crispin Calvo
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Symmetry ◽  
Enolic Form ◽  
Full Matrix ◽  
Space Group ◽  
Least Squares Techniques

Dimedone, C8H12O2, crystallizes with monoclinic symmetry, a = 10.079(7), b = 6.835(3), c = 12.438(4) Å, β = 110.24(5)°, space group P21/n and Z = 4. The structure of this compound was solved by direct methods and refined by full-matrix least-squares techniques using 1205 unique reflections to a final R of 0.047. In the solid state it exists in the enolic form and these molecules pack in the crystal in systems of infinite chains linked together by hydrogen bonds in the y direction. These results are virtually the same as recently reported by Semmingsen.

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