Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A second polymorph of 2,4,6-tris-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine.

ABSTRACT: The mol-ecule of the title compound, C(18)H(21)N(9), is nearly planar, with the three pyrazole rings aligned at 2.40?(5), 9.27?(5) and 9.71?(5)° with respect to the triazine ring. The triazine ring is planar (r.m.s. deviation = 0.005?Å), the distortion from a hexa-gonal arrangement arising from the angles at the N [112.4?(1)-113.1?(1)°] and C [127.1?(1)-127.6?(1)°] atoms deviating from 120°. The crystal studied was an inversion twin.

SUBMITTER: Ng SW

PROVIDER: S-EPMC3515290 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A second polymorph of 2,4,6-tris-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine.

Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20121024 Pt 11

The mol-ecule of the title compound, C(18)H(21)N(9), is nearly planar, with the three pyrazole rings aligned at 2.40 (5), 9.27 (5) and 9.71 (5)° with respect to the triazine ring. The triazine ring is planar (r.m.s. deviation = 0.005 Å), the distortion from a hexa-gonal arrangement arising from the angles at the N [112.4 (1)-113.1 (1)°] and C [127.1 (1)-127.6 (1)°] atoms deviating from 120°. The crystal studied was an inversion twin. ...[more]

PMID: 23284510

Similar Datasets

2,4,6-Tris(2,4-dimethyl-phen-yl)-1,3,5-triazine.

Project description:Two virtually superimposable mol-ecules comprise the asymmetric unit of the title compound, C(27)H(27)N(3). The range of dihedral angles between the central 1,3,5-triazine ring and the attached benzene rings is 20.88?(14)-31.36?(14)°, and the shape of each mol-ecule is of a flattened bowl. The crystal packing features weak C-H?? bonds and ?-? inter-actions between triazine and benzene rings [centroid-centroid separations = 3.7696?(17) and 3.7800?(18)?Å] that result in the formation of supra-molecular layers in the ac plane. The crystal studied was a non-merohedral twin with a minor twin component of 20.7?(3)%.

| S-EPMC3344576 | biostudies-literature

Heterometallic Coordination Polymer Gels Supported by 2,4,6-Tris(pyrazol-1-yl)-1,3,5-triazine.

Project description:Complexes of type [M(tpt)2]X2 (M2+ = Fe2+, Co2+, Ni2+; tpt = 2,4,6-tri{pyrazol-1-yl}-1,3,5-triazine; X- = BF4 - or ClO4 -) crystallize in a cubic lattice, with the metal ion and ligand conformation showing unusual symmetry-imposed disorder. Addition of 1 equiv AgX to the corresponding preformed [M(tpt)2]X2 salt in concentrated MeNO2 solution affords thixotropic gels. Gelation was not observed in analogous reactions using [Mn(tpt)2][ClO4]2, or from reactions in other, more donating solvents. Scanning electron microscopy (SEM) images from dilute solutions of the reagents confirmed the fibrous microstructure of the gels and their homogeneous elemental composition. However, energy-dispersive X-ray data show a reduced Fe/Ag ratio compared to the Co/Ag and Ni/Ag gels, where a 1:1 ratio of metals is evident. More concentrated gels decomposed to silver nanoparticles during SEM sample preparation. Mass spectrometry and 1H NMR indicate that silver induces partial ligand displacement reactions in [Fe(tpt)2]2+ and [Co(tpt)2]2+, but not in [Ni(tpt)2]2+. Hence, the strength of the gels, which follows the order M = Mn (no gel) < Fe < Co < Ni, correlates with the stability of octahedral [M(tpt)2]2+ under gelation conditions. Iron(II) complexes of the related ligands 2,4,6-tri{pyrazol-1-yl}pyridine (tpp) and 2,4,6-tri{pyrazol-1-yl}pyrimidine (tpym) did not undergo gelation with silver salts under the above conditions. The unique properties of tpt as a gelator in this work may reflect the crystallographically observed ability of metal-coordinated tpt to chelate to exogenous silver ions, through its pendant pyrazolyl group and triazinyl N donors. In contrast, the pendant azolyl substituents in silver complexes of the nongelators tpp and tpym only bind exogenous silver in monodentate fashion.

| S-EPMC6644042 | biostudies-literature

Crystal structure of 2,4,6-tris-(cyclo-hex-yloxy)-1,3,5-triazine.

Project description:The title compound, C21H33N3O3, is a tri-substituted cyclo-hex-yloxy triazine. In the crystal, the triazine rings form (C3i-PU) Piedfort units. The inter-centroid distance of the π-π inter-action involving the triazine rings is 3.3914 (10) Å. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming ribbons propagating along [1-10]. There are also weak C-H⋯N and C-H⋯O contacts present, linking inversion-related ribbons, forming a three-dimensional structure.

| S-EPMC4645094 | biostudies-literature

Dichlorido(3,5-dimethyl-1H-pyrazole-κN)[hydro-tris-(3,5-dimethyl-1H-pyrazol-1-yl-κN)borato]chromium(III) tetra-hydro-furan mono-solvate.

Project description:In the title compound, [Cr(C(15)H(22)BN(6))Cl(2)(C(5)H(8)N(2))]·C(4)H(8)O, the Cr(III) atom is coordinated by three N atoms from the hydro-tris-(3,5-dimethyl-pyrazol-1-yl)borate (Tp*) ligand, one 3,5-dimethyl-pyrazole (Dmpy) N atom and two Cl atoms in a distorted octa-hedral coordination geometry. Two N atoms occupy the axial sites, and the two Cl atoms and other two N atoms from Tp* lie in the equatorial plane. In the crystal, the complex mol-ecules and tetra-hydro-furan solvent mol-ecules are connected via inter-molecular N-H⋯O and C-H⋯O inter-actions.

| S-EPMC3051926 | biostudies-literature

Bis{4-[(3,5-dimethyl-1H-pyrazol-4-yl)selan-yl]-3,5-dimethyl-1H-pyrazol-2-ium} chloride monohydrate.

Project description:In the title compound, 2C(10)H(15)N(4)Se(+)·Cl(-)·OH(-), a singly protonated mol-ecule of the organic selenide participates in hydrogen bonding with neighboring mol-ecules, forming zigzag chains along [001]. The molecule adapts a cis bridging mode with a C-Se-C angle of 102.13 (15)°. π-π stacking inter-actions are observed between the closest pyrazole rings of neighboring chains [centroid-centroid distance = 3.888 (1) Å] and hydrogen bonding occurs through bridging chloride anions and hydroxide groups. Additionally, O-H⋯Cl hydrogen bonds are formed.

| S-EPMC3393332 | biostudies-literature

Poly[dinitrato[?(3)-2,4,6-tris-(4-pyrid-yl)-1,3,5-triazine]cobalt(II)].

Project description:The solvothermal reaction of Co(NO(3))(2) and 2,4,6-tris(4-pyridyl)-1,3,5-triazine in dimethyl-formamide/ethanol mixed solvent afforded the title coordination polymer, [Co(NO(3))(2)(C(18)H(12)N(6))](n), in which the Co(II) atom is seven-coordinated by pyridyl groups of three different ligands and two chelating nitrate anions. The complex displays a nano-sized porous metal-organic framework that belongs to a (10,3) topological network.

| S-EPMC3120381 | biostudies-literature

Bis[tris-(3,5-dimethyl-1H-pyrazol-1-yl-?N(2))meth-yl]sodium trifluoro-methane-sulfonate.

Project description:In the title salt, [Na(C(16)H(22)N(6))(2)]CF(3)SO(3), the Na(+) cation is coordinated by six N atoms from two tridentate tris-(3,5-dimethyl-pyrazol-1-yl)methane ligands in a distorted octa-hedral geometry. The Na-N distances range from 2.427?(3) to 2.507?(3)?Å, intra-ligand N-Na-N angles range from 74.71?(8) to 79.31?(9)°, and adjacent inter-ligand N-Na-N angles range between 100.42?(9) and 104.97?(9)°. The structure is twinned by inversion [occupancy factors = 0.50?(9)] and the trifluoro-methane-sulfonate anion is disordered, with two end-over-end orientations of unequal occupancy [0.781?(3) and 0.219?(3)].

| S-EPMC3393224 | biostudies-literature

3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanamide.

Project description:In the crystal of the title compound, C(8)H(13)N(3)O, mol-ecules are linked by inter-molecular N-H?N and N-H?O hydrogen bonds into a three-dimensional network. Additional stabilization is provided by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2970388 | biostudies-literature

A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy-droxy-imino-N'-[1-(pyridin-2-yl)ethyl-idene]acetohydrazide.

Project description:The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth-yl)pyrazol-yl]-2-hy-droxy-imino-N'-[1-(2-pyrid-yl)ethyl-idene] acetohydrazide, with two crystallographically independent mol-ecules per asymmetric unit. The non-planar mol-ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ?). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C-C bond. In the crystal, mol-ecules are connected by N-H?N hydrogen bonds into zigzag chains extending along the b axis.

| S-EPMC3648291 | biostudies-literature

Dichlorido(3,5-dimethyl-1H-pyrazole)[(3,5-dimethyl-1H-pyrazol-1-yl)(o-tol-yl)methanone]palladium(II).

Project description:In the title compound, [PdCl(2)(C(5)H(8)N(2))(C(12)H(12)N(2)O)], the Pd atom adopts a slightly distorted trans-PdCl(2)N(2) square-planar arrangement. The different Pd-N bond lengths can be related to the the electron-withdrawing effect of the o-toluoyl group on the substituted pyrazole ligand. The complex crystallizes as centrosymmetric hydrogen-bonded dimers through N-H?Cl linkages.

| S-EPMC2915136 | biostudies-literature

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