Bond parameters for Heterometallic Crystal Structures
Oxide crystal structures: The basics
... Pauling, and later Brown and Shannon, noted that the Pauling bond strength (the electrostatic valence) correlates very well with distance for many oxides: Short bonds (distances) corres[r] ...
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PyrH and PrnB crystal structures
... 1.6 PrnA a FADH dependent tryptophan 7-halogenase PrnA is a regioselective tryptophan halogenase, involved in the biosynthesis of pyrrolnitrin, that catalyses incorporation of chlorine into the 7 position of the ...
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Prediction of molecular crystal structures
... the crystal structures, hydrogen bond lengths and lattice energies (table ...the parameters in table 7.3 were used in the crystal structure energy ...the crystal structure of ...
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The crystal structures of four dimethoxybenzaldehyde isomers
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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Cyclic polymer liquid crystal structures
... As a control, a system of m.m.r. molecules in which the anisotropic mesogen pair interaction has been replaced by a simple spherical Lennard-Jones potential has also been simulated. From this simulation, the contribution ...
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The Molecular and Crystal Structures of Galvinol Derivatives
... Fig. 2. View of the molecular structure of 5 (left) and 6 (right) in the crystal. Displacement ellipsoids are drawn for 50 % probability; hydrogen atoms have been omitted for clarity. Very similar results were ...
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Practical suggestions for better crystal structures
... of parameters, which also have significant influence on the structure, and which are usually not refined in the least-squares process but set or adjusted by the ...refined parameters related to this atom ...
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Syntheses, Structures and Properties of 3d 4f Heterometallic Coordination Polymers Based on Tetradentate Metalloligand and Lanthanoid Ions
... 3d-4f structures were obtained from rare earth hydrates, copper oxide/copper acetate hydrate and pyri- dine-2,4-dicarboxylic acid through the hydro-thermal synthetic approach ...3d-4f structures, the ...
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Photonic Crystal Laser-Driven Accelerator Structures
... 4.1. DAMAGE THRESHOLD STUDIES 57 4.1 Damage threshold studies As mentioned in Sec. 1.4, the accelerating gradient in a structure is ultimately limited by damage to the material. The value of this threshold, which is a ...
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Crystal structures of five 6 mercaptopurine derivatives
... These compounds can be envisaged as two building blocks, a substituted phenylethanone grouping and a substituted 6- mercaptopurine moiety, bonded together by the mercapto ethanone residue. Since both purine and phenyl ...
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Crystal structures of vortioxetine and its methanol monosolvate
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of ...
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Crystal structures of two triazola dioxola benzenacyclononaphanes
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes
... Special details Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of ...
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The crystal structures of benzylammonium phenylacetate and its hydrate
... H C contacts will be discussed in more detail below. 3.2.1. O H/H O intermolecular contacts . As mentioned above, O H/H O contacts can be attributed mainly to classical and non-classical hydrogen bonds. In compound 1, ...
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Synthesis and crystal structures of three new benzotriazolylpropanamides
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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Crystal structures of three sterically congested disilanes
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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Crystal structures of three bicyclic carbohydrate derivatives
... synthesis is S configured. The six-membered and the five- membered rings are fused in the cis configuration. The C3a— C3 bond is axial and the C7a—N1 bond is bisectionally posi- tioned with respect to the ...
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Crystal structures of two substituted thiazolidine derivatives
... Special details Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of ...
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Crystal structures of two (±) exo N isobornylacetamides
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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Towards the a priori prediction of molecular crystal structures
... the structures o f hydrocarbons, relies on the fact that close packing is only possible in 13 of the 230 space ...a crystal structure, a reference molecule is rotated around each o f the three Cartesian ...
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