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4-Amino-1H-1,2,4-triazol-1-ium nitrate.

ABSTRACT: The non-centrosymmetric crystal structure of the novel semi-organic title compound, C(2)H(5)N(4) (+)·NO(3) (-), is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C-H?N hydrogen bonds) and nitrate anions inter-connected via linear and bifurcated N-H?O hydrogen bonds and weak C-H?O hydrogen bonds. N-H?N hydrogen bonds link the anions and cations.

SUBMITTER: Matulkova I

PROVIDER: S-EPMC3050279 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

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4-Amino-1H-1,2,4-triazol-1-ium nitrate.

Matulková Irena I Císařová Ivana I Němec Ivan I

Acta crystallographica. Section E, Structure reports online 20101204 Pt 1

The non-centrosymmetric crystal structure of the novel semi-organic title compound, C(2)H(5)N(4) (+)·NO(3) (-), is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C-H⋯N hydrogen bonds) and nitrate anions inter-connected via linear and bifurcated N-H⋯O hydrogen bonds and weak C-H⋯O hydrogen bonds. N-H⋯N hydrogen bonds link the anions and cations. ...[more]

PMID: 21522685

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Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate.

Project description:In the title compound, 2C(3)H(5)N(4)O(2) (+)·H(2)PO(4) (-)·NO(3) (-)·C(3)H(4)N(4)O(2), three independent 5-amino-1H-1,2,4-triazol-3-carb-oxy-lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11?(7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol-ecules and the nitrate anions, are linked via H(2)PO(4) (-) infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33?(7) and 0.67?(7).

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5-Amino-3-carb-oxy-1H-1,2,4-triazol-4-ium nitrate monohydrate.

Project description:The two-dimensional crystal packing of the title compound, C(3)H(5)N(4)O(2) (+)·NO(2) (-)·H(2)O, results from the stacking of well separated layers (i.e. with nothing between the layers) parallel to the (-113) plane in which adjacent cations adopt a head-to-head arrangement such that two -COOH groups are linked via two water mol-ecules (the water O atom behaves simultaneously as donor and acceptor of hydrogen bonds) and two -NH(2) groups are linked through two nitrate anions. This arrangement leads to alternating hydro-philic and hydro-phobic zones in which O-H?O and N-H?O hydrogen bonds, respectively, are observed.

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5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate.

Project description:In the title salt, C2H5N4 (+)·C2HO4 (-), the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by inter-molecular O-H?O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C-H?N hydrogen bonds forming nine-membered rings with an R 3 (3)(9) motif. These clusters are inter-connected via anions through N-H?O hydrogen bonds, building a three-dimensional network.

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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Project description:The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

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Tris(5-amino-1H-1,2,4-triazol-4-ium) dihydrogenphosphate hydrogen-phosphate trihydrate.

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Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) sulfate dihydrate.

Project description:The crystal structure of the title compound, 2C(3)H(5)N(4)O(2) (+)·SO(4) (2-)·2H(2)O, displays a three-dimensional framework in which mixed infinite chains [oriented parallel to (510) and ([Formula: see text]10)] inter-fere, forming tunnels extending parallel to the c axis. Inter-molecular O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds ensure the unity of the structure and generate centrosymmetric R(4) (4)(14) and R(4) (2)(8) rings. The S atom lies on a twofold axis.

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1-{4-[(1H-1,2,4-Triazol-1-yl)meth-yl]benz-yl}-1H-1,2,4-triazol-4-ium perchlorate.

Project description:In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (-), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C(2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75?(7)° with the plane of the benzene ring. In the crystal, inter-molecular N-H?N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supra-molecular chain. Weak inter-molecular C-H?N and C-H?O hydrogen bonding is also present.

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Bis{3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium} hexa-chloridobismuthate(III) nitrate dihydrate.

Project description:The asymmetric unit of the title hydrated salt, (C10H18N8S2)2[BiCl6]NO3·2H2O, contains two independent 3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium cations, one hexa-chloridobismuthate anion, one nitrate anion and two solvent water mol-ecules. The dihedral angles between the imidazole and triazole rings in the cations are 44.7?(3) and 89.4?(3)°. The Bi(III) ion is coordinated by six chloride ligands in a slightly distorted octa-hedral geometry. In each cation, an intra-molecular N-H?S hydrogen bond is observed. In the crystal, N-H?Cl, N-H?S, N-H?O, O-H?Cl, O-H?S and O-H?O hydrogen bonds connect the components into a three-dimensional network. In addtion, ?-? stacking inter-actions between inversion-related triazole rings are observed, with a centroid-centroid distance of 3.322?(3)?Å

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1H-1,2,4-Triazol-4-ium 4-nitro-benzene-sulfonate monohydrate.

Project description:In the 4-nitro-benzene sulfonate anion of the title compound, C(2)H(4)N(3) (+)·C(6)H(4)NO(5)S(-)·H(2)O, the nitro group is slightly twisted from the plane of the benzene ring [dihedral angle = 2.8?(3)°]. In the crystal, the three components are linked via N-H?O, O-H?N, O-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. A short inter-molecular O?N contact of 2.872?(3)?Å is also observed between the nitro and sulfonate groups.

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5-Amino-3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole.

Project description:The asymmetric unit of the title compound, C(4)H(5)N(7), comprises two independent but virtually superimposable mol-ecules. Each mol-ecule is planar with the dihedral angles between the five-membered rings being 2.8?(3) and 2.1?(3)°. The crystal structure is formed by an extensive network of relatively strong N-H?N hydrogen-bond inter-actions. Individual mol-ecules are arranged into supra-molecular zigzag chains running parallel to [001] by way of the strongest N-H?N inter-actions. Adjacent chains are inter-connected by rather long (D?A distances range from ca 3.00 to 3.03?Å) but highly directional (inter-action angles above ca 173°) hydrogen bonds forming a supra-molecular layer in the bc plane.

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