Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxyl-ate tetra-hydrate: a synchrotron radiation study.

ABSTRACT: The title compound, 2C(3)H(7)N(6) (+)·C(6)H(2)N(2)O(4) (2-)·4H(2)O or (tataH)(2)(pzdc)·4H(2)O, was synthesised by a reaction between pyrazine-2,3-dicarboxylic acid (H(2)pzdc) as a proton donor and 2,4,6-triamino-1,3,5-triazin (tata) as a proton acceptor. In the crystal structure, an extensive series of O-H?O, O-H?N, N-H?O and N-H?N hydrogen bonds generates a three-dimensional framework with the hydrogen bonding involving most donor and acceptor centers. ?-? stacking inter-actions are also observed between adjacent triazine rings, with centroid-centroid distances of 3.4994?(8) and 3.5922?(7)?Å.

SUBMITTER: Eshtiagh-Hosseini H

PROVIDER: S-EPMC2979560 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxyl-ate tetra-hydrate: a synchrotron radiation study.

Eshtiagh-Hosseini Hossein H Hassanpoor Azam A Canadillas-Delgado Laura L Mirzaei Masoud M

Acta crystallographica. Section E, Structure reports online 20100515 Pt 6

The title compound, 2C(3)H(7)N(6) (+)·C(6)H(2)N(2)O(4) (2-)·4H(2)O or (tataH)(2)(pzdc)·4H(2)O, was synthesised by a reaction between pyrazine-2,3-dicarboxylic acid (H(2)pzdc) as a proton donor and 2,4,6-triamino-1,3,5-triazin (tata) as a proton acceptor. In the crystal structure, an extensive series of O-H⋯O, O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds generates a three-dimensional framework with the hydrogen bonding involving most donor and acceptor centers. π-π stacking inter-actions are also observ ...[more]

PMID: 21579452

Similar Datasets

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) tris-(pyridine-2,6-dicarboxyl-ato)-zirconate(IV) tetra-hydrate.

Project description:The title compound, (C(3)H(7)N(6))(2)[Zr(C(7)H(3)NO(4))(3)]·4H(2)O or (tataH)(2)[Zr(pydc)(3)]·4H(2)O (tata is 2,4,6-triamino-1,3,5-triazine and pydcH(2) is pyridine-2,6-dicarboxylic acid), was obtained by reaction between pydcH(2), tata and zirconyl chloride octa-hydrate in aqueous solution. In the structure, the Zr(IV )atom is nine-coordinated by three (pydc)(2-) groups, resulting in an anionic complex which is balanced by two (tataH)(+) cations. One of the NH(2) groups shows positional disorder, with site occupation factors of 0.60 and 0.40. There are four uncoordinated water mol-ecules (one of which is disordered with occupation factors of 0.70 and 0.30) in the crystal structure. Several inter-molecular inter-actions, including O-H?O, O-H?N, N-H?O, N-H?N, C-H?O and C-H?N hydrogen bonds, a C-O?? inter-action [O?Cg 3.89, C?Cg 4.068?(3)?Å; C-O?Cg 89° where Cg is the centroid of the triamine ring], and ?-? stacking [with centroid-centroid distances of 3.694?(2) and 3.802?(2)?Å] are also present.

| S-EPMC2959331 | biostudies-literature

Tetra-kis(2,4,6-triamino-1,3,5-triazin-1-ium) tris-(pyridine-2,6-dicarboxyl-ato)calcate(II) hexa-hydrate.

Project description:The title compound, (C(3)H(7)N(6))(4)[Ca(C(7)H(3)NO(4))(3)]·6H(2)O or (tataH)(4)[Ca(pydc)(3)]·6H(2)O (where tata is 2,4,6-triamino-1,3,5-triazine and pydcH(2) is pyridine-2,6-dicarboxylic acid), was obtained by reaction of Ca(NO(3))(2)·4H(2)O with the proton-transfer compound (tataH)(2)(pydc) in aqueous solution. The [Ca(pydc)(3)](4-) anion has twofold crystallographic symmetry. It is a nine-coordinate Ca(II) complex with a distorted tricapped trigonal-prismatic coordination geometry. The structure also contains four tataH(+) cations and six uncoordinated water mol-ecules. There are extensive O-H⋯O, O-H⋯N, N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds in the crystal structure.

| S-EPMC2961976 | biostudies-literature

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hexa-aqua-cobalt(II) bis-[bis-(pyridine-2,6-dicarboxyl-ato)cobaltate(II)] tetra-hydrate.

Project description:The title compound, (C(3)H(7)N(6))(2)[Co(H(2)O)(6)][Co(C(7)H(3)NO(4))(2)](2)·4H(2)O, or (tataH)(2)[Co(H(2)O)(6)][Co(pydc)(2)](2)·4H(2)O (where tata is 2,4,6-triamino-1,3,5-triazine and pydc is pyridine-2,6-dicarboxylic acid), was obtained by reaction of Co(NO(3))(2)·6H(2)O with the proton-transfer compound (tataH)(2)(pydc) in aqueous solution. The [Co(pydc)(2)](2-) anion is a six-coordinate Co(II) complex with a distorted octa-hedral coordination geometry. The structure also contains hexa-aqua-cobalt(II) cations (site symmetry ), (tataH)(+) cations and uncoordinated water mol-ecules. The two(pydc)(2-) ligands in each [Co(pydc)(2)](2-) anion are almost perpendicular to each other [dihedral angle between their mean planes = 82.3 (1)°]. There is extensive O-H⋯O, N-H⋯N, O-H⋯N and C-H⋯O hydrogen bonding in the structure, as well as π-π stacking between (pydc)(2-) ligands with an inter-planar distance of 3.484 (15) Å.

| S-EPMC2915120 | biostudies-literature

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hydrogen phosphate trihydrate.

Project description:In the title hydrated mol-ecular salt, 2C(3)H(7)N(6) (+)·HPO(4) (2-)·3H(2)O, three of the O atoms of the hydrogen phosphate anion are disordered over two positions, with relative occupancies of 0.763?(1) and 0.237?(1). In the crystal, the components are linked by N-H?N, N-H?O and O-H?O hydrogen bonds.

| S-EPMC2980075 | biostudies-literature

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis-(4-hydroxy-pyridine-2,6-carboxyl-ato)-cuprate(II) hexa-hydrate.

Project description:In the title compound, (C(3)H(7)N(6))(2)[Cu(C(7)H(3)NO(5))(2)]·6H(2)O, the coordination geometry of the Cu(II) atom can be described as distorted octa-hedral. The equatorial plane is defined by four O atoms from two 4-hydroxy-pyridine-2,6-dicarboxyl-ate ligands. The axial positions are occupied by the N atoms of the same ligands. There is an extensive three-dimensional hydrogen-bond network reinforcing crystal cohesion.

| S-EPMC2960606 | biostudies-literature

Hydroxonium hydrate tris-(2,4,6-tri-amino-1,3,5-triazin-1-ium) bis-[bis-(pyri-dine-2,6-dicarboxyl-ato)cuprate(II)] pyridine-2,6-dicarboxylic acid hexa-hydrate.

Project description:The reaction of copper(II) nitrate hexa-hydrate with pyridine-2,6-dicarboxylic acid (pydcH(2)) and 2,4,6-triamino-1,3,5-triazine (melamine) in aqueous solution in a 1:2:2 molar ratio gave the title compound, (H(5)O(2))(C(3)H(7)N(6))(3)[Cu(C(7)H(3)NO(4))(2)](2)·C(7)H(5)NO(4)·6H(2)O. The hydroxonium hydrate (H(5)O(2))(+), also known as the Zundel cation, resides on a twofold rotation axis. The O-H distance is 1.274?(14)?Å, the O?O distance is 2.518?(5)?Å, and the O-H-O angle is 162?(8)°. One of the melamine H(+) cations, the uncoordinated pydcH(2), and two water mol-ecules also reside on crystallographic twofold axes. The Cu(II) atom has a tetra-gonally distorted octa-hedral coordination environment. The structure features extensive hydrogen bonding, with 21 distinct inter-actions. There is also a centrosymmetric C=O?? inter-action with an O?centroid distance of 3.288?(3)?Å. The structure is similar to a mixed-valence manganese(II/III) structure but shows inter-esting differences in the metal-atom coordination. One of the water molecules is equally disordered with respect to a twofold axis.

| S-EPMC2968149 | biostudies-literature

2,4,6-Tri-amino-1,3,5-triazin-1-ium 3-(prop-2-eno-yloxy)propano-ate acrylic acid monosolvate monohydrate.

Project description:The asymmetric unit of the title salt, C3H7N6 (+)·C6H7O4 (-)·C3H4O2·H2O, contains a 2,4,6-tri-amino-1,3,5-triazin-1-ium cation, a 3-(prop-2-eno-yloxy)propano-ate anion and acrylic acid and water solvent mol-ecules in a 1:1:1:1 ratio and with each species in a general position. In the crystal, the components are linked into a supra-molecular layer in the bc plane via a combination of O-H?O, N-H?N and N-H?O hydrogen bonding. The crystal studied was a non-merohedral twin, the minor component contribution being approximately 26%.

| S-EPMC3648272 | biostudies-literature

2,4,6-Triamino-1,3,5-triazine-1,3-diium aqua-penta-fluoridoaluminate.

Project description:The title compound, (C(3)H(8)N(6))[AlF(5)(H(2)O)], was obtained by solvothermal synthesis from the reaction of aluminium hydroxide, 1,3,5-triazine-2,4,6-triamine (melamine), aqueous HF and water at 323 K for 48 h. The structure consists of [AlF(5)(H(2)O)](2-) octa-hedra and diprotonated melaminium cations. Cohesion is ensured by a three-dimensional network of hydrogen bonds.

| S-EPMC2961066 | biostudies-literature

Diisopropyl pyrazine-2,5-dicarboxyl-ate.

Project description:The mol-ecule of the title compound, C(12)H(16)N(2)O(4), is located on an inversion center. The carboxyl-ate groups are twisted slightly with respect to the pyrazine ring, making a dihedral angle of 6.4 (3)°.

| S-EPMC3007933 | biostudies-literature

Diethyl pyrazine-2,5-dicarboxyl-ate.

Project description:The mol-ecule of the title compound, C(10)H(12)N(2)O(4), is located around an inversion center. The carboxyl-ate groups are twisted slightly with respect to the pyrazine ring, making a dihedral angle of 2.76 (19)°. In the crystal, mol-ecules are stacked along the c axis via weak C-H⋯O hydrogen bonds.

| S-EPMC3394027 | 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