The title compound, C8H8Br4N2, crystallizes in the enanti-omorphic-defining space group P41212 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-mol-ecules; the whole mol-ecules (A and B) are generated by twofold rotation symmetry. In mol-ecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in mol-ecule B, the twofold rotation axis lies in the plane of the pyrazine ring bis-ecting the C-C aromatic bonds. The two mol-ecules are pseudo-mirror images of one another, and the best fit of the two mol-ecules was obtained for inverted mol-ecule B on mol-ecule A, with an r.m.s. deviation of 0.1048 Å and a maximum deviation of any two equivalent atoms of 0.2246 Å. In the crystal, the A mol-ecules are linked by weak C-H⋯Br hydrogen bonds and Br⋯Br inter-actions [3.524 (3) Å], forming a three-dimensional framework. The B mol-ecules are also linked by weak C-H⋯Br hydrogen bonds and Br⋯Br inter-actions [3.548 (3) Å], forming a three-dimensional network that inter-penetrates the network of A mol-ecules.
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http://dx.doi.org/10.1107/S1600536814011337 | DOI Listing |
Phys Chem Chem Phys
January 2025
Ronin Institute, Montclair, New Jersey 07043, USA.
The Rashba effect in a nonmagnetic condensed-matter system is described by the reduction of point-group symmetries. The inversion, two-fold rotation, and reflection symmetries transforming the wavevector to - are identified as the origin of a degenerate state according to the time-reversal symmetry. The lack of these symmetries in a bulk system or the breaking of these in a surface system is then identified as the origin of a nondegenerate state.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
The title compound, {(CHNO)[SnBr]} , is a layered hybrid perovskite crystallizing in the monoclinic space group 2/. The asymmetric unit consists of one HC-O-NH -CH cation (MeHA), one Sn atom located on a twofold rotation axis, and two Br atoms. The Sn atom has a distorted octa-hedral coordination environment formed by the bromido ligands.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Institut für Anorganische Chemie, Universität Kiel, Max-Eyth.-Str. 2, 24118 Kiel, Germany.
Reaction of Co(NCS) with 4-methyl-pyridine in water leads to the formation of single crystals of the title compound, [Co(NCS)(CHN)] . The asymmetric unit consists of two crystallographically independent thio-cyanate anions and two crystallographically independent 4-methyl-pyridine coligands in general positions, as well as of two different Co cations, of which one is located on a twofold rotational axis, whereas the second occupies a center of inversion. The methyl H atoms in both 4-methyl-pyridine ligands are disordered and were refined using a split model.
View Article and Find Full Text PDFPhys Med Biol
January 2025
Department of Physics & Astronomy, University of British Columbia, Vancouver, Canada.
. Modeling of the collimator-detector response (CDR) in single photon emission computed tomography (SPECT) reconstruction enables improved resolution and accuracy, and is thus important for quantitative imaging applications such as dosimetry. The implementation of CDR modeling, however, can become a computational bottleneck when there are substantial components of septal penetration and scatter in the acquired data, since a direct convolution-based approach requires large 2D kernels.
View Article and Find Full Text PDFJ Shoulder Elbow Surg
December 2024
School of Precision and Biomedical Engineering, University of Bern, Bern, Switzerland.
Background: Numerous physical diagnostic shoulder tests have been established to determine the presence of rotator cuff tears and to identify the affected muscles. However, reported sensitivities and specificities of these tests vary strongly. The aim of this study was to identify diagnostic postures that are biomechanically most sensitive in identifying rotator cuff lesions and compensation mechanisms.
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