Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of a second polymorph of tetra-kis-(pyridin-2-yl)methane.

ABSTRACT: A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ?). Tetra-hedron Lett. 44, 2861-2864] in the monoclinic space group C2/c and refined to R = 0.050. Now the crystal structure of a tetra-gonal polymorph (space group P-421 c) has been solved and refined to R = 0.036. In the crystal, there are no strong inter-molecular inter-actions. Reflecting the high symmetry of the mol-ecular structure, the asymmetric unit is a quarter of the mol-ecule, and the mol-ecule exhibits S4 symmetry along the c axis in the crystal.

SUBMITTER: Matsumoto K

PROVIDER: S-EPMC4257413 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of a second polymorph of tetra-kis-(pyridin-2-yl)methane.

Matsumoto Kouzou K Kannami Masaki M Fuyuhiro Akira A Oda Masaji M

Acta crystallographica. Section E, Structure reports online 20141121 Pt 12

A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ▶). Tetra-hedron Lett. 44, 2861-2864] in the monoclinic space group C2/c and refined to R = 0.050. Now the crystal structure of a tetra-gonal polymorph (space group P-421 c) has been solved and refined to R = 0.036. In the crystal, there are no strong inter-molecular inter-actions. Reflecting the high symmetry of the mol-ecular structure, the asymmetric unit is ...[more]

PMID: 25553043

Similar Datasets

Crystal structure of tetra-kis-(1-oxidopyridin-2-yl)methane methanol tetra-solvate.

Project description:The asymmetric unit of the title compound, C21H16N4O4·4CH3OH, consists of a quarter mol-ecule of tetra-kis-(1-oxidopyridin-2-yl)methane and one methanol solvent mol-ecule. In the crystal, the pyridine N-oxide derivative is located about a fourfold rotoinversion axis and exhibits S 4 symmetry along the c axis. An inter-molecular O-H⋯O hydrogen bond is observed between the O atom of the pyridine N-oxide and the OH group of the methanol. An inter-molecular C-H⋯O bond is also observed between adjacent pyridine N-oxide rings.

| S-EPMC4647381 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

Project description:The structure of the title co-crystal, C24H16N6·4.75H2O2, consists of a 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol-ecules in an overall ratio of 1:4.75. Three of the six H2O2 mol-ecules modelled in the structure were found to be cross-orientationally disordered over two positions with occupancy ratios 0.846?(9):0.154?(9), 0.75?(2):0.25?(2), and 0.891?(9):0.109?(9). In the crystal, all of the peroxide mol-ecules are linked into hydrogen-bonded chains that propagate parallel to the a axis. These chains are further linked by O-H?N hydrogen bonds to the pyridine groups of the main mol-ecule.

| S-EPMC5683516 | biostudies-literature

Bis[tetra-kis-(pyridin-2-yl)methane-κ(3) N,N',N'']cobalt(II) tetra-kis-(thio-cyanato-κN)cobaltate(II) methanol monosolvate.

Project description:The title complex, [Co(C21H16N4)2][Co(NCS)4]·CH3OH, consists of one [Co{C(py)4}2](2+) complex cation [C(py)4 = tetra-kis-(pyridin-2-yl)methane], one [Co(NCS)4](2-) complex anion and a methanol solvent mol-ecule. In the cation, the Co(II) atom is coordinated by six N atoms of two C(py)4 ligands in a distorted octa-hedral geometry. In the anion, the Co(II) atom is coordinated by the N atoms of four NCS(-) ligands in a distorted tetra-hedral geometry. The methanol mol-ecule is disordered and was modelled over three orientations (occupancies 0.8:0.1:0.1). There are two weak hydrogen-bond-like inter-actions between the methanol solvent mol-ecule and NCS(-) ligands of the anion [O⋯S = 3.283 (3) and 3.170 (2) Å].

| S-EPMC3998407 | biostudies-literature

Crystal structure of a tetra-kis-substituted pyrazine compound: 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine.

Project description: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.

| S-EPMC4158553 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis[(methyl-sulfan-yl)meth-yl]pyrazine.

Project description:The title compound, C12H20N2S4, synthesized by the reaction of 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine with sodium methane-thiol-ate, crystallizes with a half -mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry; the inversion centre being located in the centre of the pyrazine ring. The mol-ecule has an S-shaped conformation with two (methyl-sulfan-yl)methyl substituent arms directed above the plane of the pyrazine ring and two below. The C(H3)-S-C(H2)-C(aromatic) torsion angles are 70.47?(18) and -67.65?(17)°, respectively. In the crystal, mol-ecules are linked via weak C-H?S hydrogen bonds, forming chains along [001] and enclosing R 2 (2)(12) ring motifs. The chains are linked by further weak C-H?S hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4186201 | biostudies-literature

Bis{μ4-N-[phen-yl(pyridin-2-yl-aza-nid-yl)meth-yl]pyridin-2-aminido}tetra-kis(tetra-hydro-furan)-tetra-lithium.

Project description:The title complex, [Li4(C17H14N4)2(C4H8O)4], bears a novel tetra-dentate di-amido ligand. In the tetra-nuclear centrosymmetric complex mol-ecule, the metal atoms exhibit two kinds of coordination modes. The middle two Li(+) cations are coord-inated by four N (ligand) and one O (tetra-hydro-furan, THF) atoms, resulting in a distorted square-pyramidal geometry. The outer two Li(+) cations are in distorted tetra-hedral environments consisting of three N (ligand) and one O (THF) atoms. The Li-N bond lengths vary from 2.020 (7) to 2.441 (6)Å.

| S-EPMC3885009 | biostudies-literature

N,N,N',N'-Tetra-kis(pyridin-4-yl)methane-diamine monohydrate.

Project description:In the title compound, C(21)H(18)N(6)·H(2)O, two 4,4'-dipyridyl-amine groups are linked by a methyl-ene C atom, which sits on a twofold axis. The lattice water mol-ecule is located slightly off a twofold axis, and is therefore disordered over two positions. In the crystal, the organic mol-ecules and the water mol-ecule are linked by O-H?N hydrogen bonds. The organic mol-ecules exhibit extensive offset face-to-face ?-? inter-actions to symmetry equivalents [centroid-centroid distances = 3.725?(3) and 4.059?(3)?Å].

| S-EPMC3379210 | biostudies-other

Crystal structure of tetra-kis-(tetra-hydro-furan-κO)bis-(tri-fluoro-methane-sulfonato-κO)iron(II).

Project description:The title compound, [Fe(CF3SO3)2(C4H8O)4], is octa-hedral with two tri-fluoro-methane-sulfonate ligands in trans positions and four tetra-hydro-furane mol-ecules in the equatorial plane. By the conformation of the ligands the complex is chiral in the crystal packing. The compound crystallizes in the Sohncke space group P212121 and is enanti-omerically pure. The packing of the mol-ecules is determined by weak C-H⋯O hydrogen bonds. The crystal studied was refined as a two-component inversion twin.

| S-EPMC6775732 | biostudies-literature

Tetra-kis[2-(benzyl-amino-carbonyl)phenox-ymeth-yl]methane.

Project description:The title compound, C(61)H(56)N(4)O(8), is arranged with all four salicylamide arms disposed in a circular fashion. Each arm has a similar conformation and they are extended so that their terminal groups can fold back. The four carbonyl O atoms are located on the outside of the mol-ecule. The structure is stabilized by intra- and inter-molecular N-H?O hydrogen-bonding inter-actions.

| S-EPMC2959481 | biostudies-literature

Crystal structure of tris-(?-bis-{4-[(pyridin-2-yl-methyl-idene)amino]-phen-yl}methane-?(4) N,N':N'',N''')dizinc tetra-kis-(tetra-fluorido-borate) aceto-nitrile tris-olvate.

Project description:The asymmetric unit of the title compound, [Zn2(C25H20N4)3](BF4)4·3CH3CN, consists of one dinuclear Zn(II) complex cation with a triple-helical [Zn2 L 3](4+) motif (L is bis-{4-[(pyridin-2-yl-methyl-idene)amino]-phen-yl}methane), four BF4 (-) anions and three CH3CN solvent mol-ecules. The Zn?Zn separation is 11.3893?(14)?Å and the ligands wrap around the two Zn(II) atoms, forming a triple helix as defined by the Zn-N-N-Zn torsion angles of 104.05?(18), 99.06?(19) and 101.40?(19)°. The Zn-N(pyrid-yl) distances in the octahedral ZnN6 coordination sphere are in the range 2.128?(5)-2.190?(5)?Å and the Zn-N(imine) distances are in the range 2.157?(5)-2.277?(5)?Å.

| S-EPMC4719869 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data