Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Amino-2,4,6-triiodo-isophthalic acid monohydrate.

ABSTRACT: The title compound, C(8)H(4)I(3)NO(4)·H(2)O, shows an extensive hydrogen-bond network; in the crystal structure, mol-ecules are linked by O-H?O, N-H?O and O-H?N hydrogen bonds involving all possible donors and also the water mol-ecule.

SUBMITTER: Beck T

PROVIDER: S-EPMC2961876 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5-Amino-2,4,6-triiodo-isophthalic acid monohydrate.

Beck Tobias T Sheldrick George M GM

Acta crystallographica. Section E, Structure reports online 20080619 Pt 7

The title compound, C(8)H(4)I(3)NO(4)·H(2)O, shows an extensive hydrogen-bond network; in the crystal structure, mol-ecules are linked by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds involving all possible donors and also the water mol-ecule. ...[more]

PMID: 21202917

Similar Datasets

4-(4-Pyrid-yl)pyridinium 3-amino-5-carb-oxy-2,4,6-triiodo-benzoate-5-amino-2,4,6-triiodo-isophthalic acid (1/1).

Project description:In the title ammonium carboxyl-ate-carb-oxy-lic acid co-cystal, C(10)H(9)N(2) (+)·C(8)H(3)I(3)NO(4) (-.)C(8)H(4)I(3)NO(4), the carboxyl-ate anion and carb-oxy-lic acid mol-ecule are linked by O-H?O and N-H?O hydrogen bonds to form a chain running along the c axis of the monoclinic unit cell. The chains are linked by pyridinum and pyridine N-H?O hydrogen bonds, generating a layer motif. O-H?N and O-H?O hydrogen bonds are also observed.

| S-EPMC3011675 | biostudies-literature

Dimethyl 5-amino-2,4,6-triiodo-isophthalate.

Project description:The title compound, C(10)H(8)I(3)NO(4), crystallizes with two mol-ecules in the asymmetric unit. The I atoms and the benzene ring plane in the two mol-ecules are approximately coplanar, the I atoms deviating by -0.1631?(1), 0.0704?(1) and -0.0507?(1)?Å from the mean plane of the benzene ring in one mol-ecule and by 0.1500?(1), -0.0034?(1) and -0.1213?(1)?Å in the other. The planes of the ester groups are almost orthogonal to those of the benzene rings in both mol-ecules, forming dihedral angles of 83.5?(3), 76.4?(3), 97.3?(1) and 75.7?(1)°. The mean planes of the benzene rings in two mol-ecules are inclined at 69.8?(3)° with respect to each other. In the crystal, inter-molecular I?O inter-actions link the mol-ecules into infinite chains. In addition, N-H?O and non-classical C-H?O hydrogen bonds are observed.

| S-EPMC2979769 | biostudies-literature

5-Amino-2,4,6-triiodo-isophthalic acid-4,4'-bipyridine N,N'-dioxide-water (1/1/1).

Project description:The aromatic rings of the N,N'-dioxide molecule in the title compound, C(8)H(4)NI(3)O(4)·C(10)H(8)N(2)O(2)·H(2)O, are twisted by 14.0?(2)°. The -CO(2)H substituents of the 5-amino-2,4,6-triiodo-isophthalic acid are twisted by 83.0?(2) and 86.5?(2)° out of the plane of the aromatic ring. In the crystal, the three components are linked by O-H?O hydrogen bonds into a three-dimensional network. An N-H?O inter-action also occurs. One of the amino H atom is not involved in hydrogen bonding.

| S-EPMC3099751 | biostudies-literature

catena-Poly[[dipyridine-cadmium(II)]-?-5-amino-2,4,6-triiodo-isophthalato].

Project description:The hydro-thermal reaction of cadmium(II) nitrate with 5-amino-2,4,6-triiodo-isophthalic acid and pyridine in DMF solution leads to the formation of the title compound, [Cd(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(2)](n). The structure contains a four-coordinate Cd(2+ )ion in a distorted tetra-hedral geometry, which lies on a crystallographic twofold rotation axis. The Cd(2+ )ion is bonded to two N atoms from two pyridine ligands and two carboxyl-ate O atoms from two 5-amino-2,4,6-triiodo-isophthalate anions. The Cd-O distances are 2.429?(5) and 2.305?(5)?Å and the Cd-N distance is 2.236?(8)?Å. The two carboxyl-ate groups of individual 5-amino-2,4,6-triiodo-isophthalate anions act as a bridge to the Cd(2+) atoms. leading to a chain structure along the c axis.

| S-EPMC3009045 | biostudies-literature

Diethyl 5-amino-2,4,6-triiodo-isophthalate.

Project description:The title compound, C(12)H(12)I(3)NO(4), crystallizes with two mol-ecules in an asymmetric unit. In one of the mol-ecules, the conformation of the O-C-O-C in one ester group is cis and trans in the other. The corresponding conformations for both the ester groups in the other mol-ecule are trans. The I atoms and the benzene rings in the two mol-ecules are approximately coplanar, the I atoms deviating by 0.219?(14), 0.056?(15) and -0.143?(14)?Å from the mean plane of the benzene ring in one mol-ecule and 0.189?(14), -0.162?(15) and -0.068?(14)?Å in the other. The planes of the ester groups are almost orthogonal to those of the benzene rings in both mol-ecules, forming dihedral angles of 88.1?(4), 72.2?(4), 73.0?(4) and 86.6?(4)°. The mean planes of the benzene rings in the two mol-ecules are inclined at 74.6?(4)° with respect to each other. In the crystal, inter-molecular I?O inter-actions [3.138?(7) and 3.144?(7)?Å] link the mol-ecules into infinite chains along the a axis. In addition, non-classical C-H?O hydrogen bonds are observed.

| S-EPMC2980246 | biostudies-other

catena-Poly[[dipyridine-mercury(II)]-?-5-amino-2,4,6-triiodo-isophthalato].

Project description:The reaction of mercury(II) chloride with 5-amino-2,4,6-triiodo-isophthalic acid in pyridine solution leads to the formation of the title compound, [Hg(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(2)](n). The structure contains a four-coordinate Hg(2+) ion in a distorted tetra-hedral geometry, which lies on a crystallographic twofold axis. The Hg(2+) ion is bonded to two N atoms from two pyridine ligands and two carboxylate O atoms from two 5-amino-2,4,6-triiodo-isophthalate anions. The two carboxyl-ate groups of individual 5-amino-2,4,6-triiodo-isophthalate anions act as a bridge to the Hg centers. This anion also resides on a twofold axis, which passes through the amino N and the trans standing I atoms. The Hg-O distance is 2.337?(6) and the Hg-N distance is 2.244?(8)?Å.

| S-EPMC2959462 | biostudies-other

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

3-Amino-phenyl-boronic acid monohydrate.

Project description:In the title compound, C(6)H(8)BNO(2)·H(2)O, the almost planar boronic acid mol-ecules (r.m.s. deviation = 0.044 Å) form inversion dimers, linked by pairs of O-H⋯O hydrogen bonds. The water mol-ecules link these dimers into [100] chains by way of O-H⋯O hydrogen bonds, and N-H⋯O links generate (100) sheets.

| S-EPMC2979464 | biostudies-literature

2-Amino-4,6-dimethyl-pyrimidin-1-ium 2,3,5-triiodo-benzoate 2,3,5-triiodo-benzoic acid monosolvate.

Project description:In the crystal structure of the title compound, C(6)H(10)N(3) (+)·C(7)H(2)I(3)O(2) (-)·C(7)H(3)I(3)O(2), two R(2) (2)(8) motifs are observed. One is generated by the inter-action of the 2-amino-4,6-dimethyl-pyrimidin-1-ium cation with the carboxyl-ate group of the 2,3,5-triiodo-benzoate anion via N-H?O hydrogen bonds. The other R(2) (2)(8) motif is formed by the inter-action of two centrosymmentrically related pyrimidine moieties through N-H?N hydrogen bonds. The two motifs combine to form a linear heterotetra-meric unit. Heterotetra-meric units are linked by a carbox-yl-carboxyl-ate O-H?O hydrogen bond (involving the O-H group of neutral 2,3,5-triiodo-benzoic acid and an O atom of the anion), forming a supra-molecular chain along the a axis. In addition, components are held by weak I?O interactions in the range 3.023?(5) to 3.382?(5)?Å and I?I inter-actions in the range 3.6327?(7) to 4.0025?(8)?Å.

| S-EPMC3238899 | biostudies-other

4-{2-[4-(Dimethyl-amino)-phen-yl]ethen-yl}-1-methyl-pyridinium 2,4,6-trimethyl-benzene-sulfonate monohydrate.

Project description:In the crystal structure of the title organic salt, C(16)H(19)N(2) (+)·C(9)H(11)O(3)S(-)·H(2)O, the cations pack head-to-tail within a sheet and are aligned in opposite directions in neighboring sheets. The benzene ring of the anion makes an angle of 76.99 (6)° with the plane of the cationic chromophore. The cations are situated in the ab plane, whereas the benzene rings of the anions lie in the ac plane.

| S-EPMC3099972 | 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