Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.

Acta Crystallogr Sect E Struct Rep Online

Institut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt/Main, Germany.

Published: March 2014

The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998434PMC
http://dx.doi.org/10.1107/S1600536814002608DOI Listing

Publication Analysis

Top Keywords

site symmetry
12
redetermination 1368-tetra-aza-tri-cyclo-[441138]dodeca-ne
4
1368-tetra-aza-tri-cyclo-[441138]dodeca-ne structure
4
structure title
4
title compound
4
compound c8h16n4
4
c8h16n4 consists
4
consists fused
4
fused seven-membered
4
seven-membered rings
4

Similar Publications

Air-stable single-molecule magnets (SMMs) can be obtained by confining Dy ion in a coordination environment; however, most of the current efforts were focused on modifying the rigidity of the macrocycle ligand. Herein, we attempt to assemble air-stable SMMs based on macrocycles with a replaceable coordination site. By using an in situ 1 + 1 Schiff-base reaction of dialdehyde with diamine, three air-stable SMMs have been obtained in which one of the equatorial coordination sites can be varied from -NH- (for ), -O- (for ), and -NMe- (for ).

View Article and Find Full Text PDF

Local Symmetry-Broken Single Pd Atoms Induced by Doping Ag Sites for Selective Electrocatalytic Semihydrogenation of Alkynes.

ACS Nano

January 2025

Key Laboratory of Photoelectronic Conversion and Utilization of Solar Energy, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 260101, China.

Engineering the local coordination environment of single metal atoms is an effective strategy to improve their catalytic activity, selectivity, and stability. In this study, we develop an asymmetric Pd-Ag diatomic site on the surface of g-CN for the selective electrocatalytic semihydrogenation of alkynes. The single Pd atom catalyst, which has a locally symmetric Pd coordination, was inactive for the semihydrogenation of phenylacetylene in a 1 M KOH and 1,4-dioxane solution at an applied potential of -1.

View Article and Find Full Text PDF

Symmetry Breaking of FeN4 Moiety via Edge Defects for Acidic Oxygen Reduction Reaction.

Angew Chem Int Ed Engl

January 2025

University of Science and Technology of China, National Synchrotron Radiation Laboratory, 42#, South Road of HeZuoHua, 230029, Hefei, CHINA.

Fe-N-C catalysts, with a planar D4h symmetric FeN4 structure, show promising as noble metal-free oxygen reduction reaction catalysts. Nonetheless, the highly symmetric structure restricts the effective manipulation of its geometric and electronic structures, impeding further enhancements in oxygen reduction reaction performance. Here, a high proportion of asymmetric edge-carbon was successfully introduced into Fe-N-C catalysts through morphology engineering, enabling the precise modulation of the FeN4 active site.

View Article and Find Full Text PDF

The chemical flexibility of the tetragonal tungsten bronze (TTB) structure offers a large potential for compositional engineering. Cation size and vacancy concentration are known to affect its structure, cation disorder, and functional properties. However, the compositional complexity also makes the TTB structure challenging to understand.

View Article and Find Full Text PDF

Large Manipulation of Ferrimagnetic Curie Temperature by A-Site Chemical Substitution in ACuFeReO (A = Na, Ca, and La) Half Metals.

Inorg Chem

January 2025

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

CaCuFeReO and LaCuFeReO quadruple perovskite oxides are well known for their high ferrimagnetic Curie temperatures and half-metallic electronic structures. By A-site chemical substitution with lower valence state Na, an isostructural compound NaCuFeReO with both A- and B-site ordered quadruple perovskite structures in -3 symmetry was prepared using high-pressure and high-temperature techniques. The X-ray absorption study demonstrates the valence states to be Cu, Fe, and Re.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!