Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro-benzoate and tetra-methyl-ethylenedi-amine ligands.

ABSTRACT: The reaction of copper(II) sulfatepentahydrate with 2-nitro-benzoic acid and N,N,N',N'-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex bis-(2-nitro-benzoato-κO)(N,N,N',N'-tetra-methyl-ethylenedi-amine-κ² N,N')copper(II), [Cu(C₇H₄NO₄)₂(C₆H₁₆N₂)] or [Cu(2-nitro-benzoate)₂(tmeda)]. Each carboxyl-ate group of the 2-nitro-benzoate ligand is coordinated by Cu^II atom in a monodentate fashion and two TMEDA ligand nitro-gen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C-H⋯O hydrogen bonds, forming ribbons via a R ₂ ²(10) ring motif. These ribbons are linked by further C-H⋯O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π-π stacking inter-actions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, d_norm and two-dimensional fingerprint plots were examined to verify the contributions of the different inter-molecular contacts within the supra-molecular structure. The major inter-actions of the complex are O⋯H/H⋯O (44.9%), H⋯H (34%) and C⋯H (14.5%).

SUBMITTER: Kansiz S

PROVIDER: S-EPMC8025849 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structures of two mixed-valence copper cyanide complexes with <i>N</i>-methyl-ethylenedi-amine.

Project description:The crystal structures of two mixed-valence copper cyanide compounds involving N-methyl-ethylenedi-amine (meen), are described. In compound (I), poly[bis(?3-cyanido-?3C:C:N)tris(?2-cyanido-?2C:N)bis(N-methylethane-1,2-di-amine-?2N,N')tricopper(I)copper(II)], [Cu4(CN)5(C3H10N2)2] or Cu4(CN)5meen2, cyanide groups link CuI atoms into a three-dimensional network containing open channels parallel to the b axis. In the network, two tetra-hedrally bound CuI atoms are bonded by the C atoms of two end-on bridging CN groups to form Cu2(CN)6 moieties with the Cu atoms in close contact at 2.560?(1)?Å. Other trigonally bound CuI atoms link these units together to form the network. The CuII atoms, coordinated by two meen units, are covalently linked to the network via a cyanide bridge, and project into the open network channels. In the mol-ecular compound (II), [(N-methylethylenediamine-?2N,N')copper(II)]-?2-cyanido-?2C:N-[bis(cyanido-?C)copper(I)] monohydrate, [Cu2(CN)3(C3H10N2)2]·H2O or Cu2(CN)3meen2·H2O, a CN group connects a CuII atom coordinated by two meen groups with a trigonal-planar CuI atom coordinated by CN groups. The mol-ecules are linked into centrosymmetric dimers via hydrogen bonds to two water mol-ecules. In both compounds, the bridging cyanide between the CuII and CuI atoms has the N atom bonded to CuII and the C atom bonded to CuI, and the CuII atoms are in a square-pyramidal coordination.

| S-EPMC5290552 | biostudies-literature

2,2,6,6-Tetra-methyl-4-oxopiperidin-1-ium 4-chloro-3-nitro-benzoate.

Project description:The title salt, C(9)H(18)NO(+)·C(7)H(3)ClNO(4) (-), was obtained as an unexpected product of the reaction of 4-chloro-3-nitro-benzoyl isothio-cyanate with pyrrolidine. The six-membered ring of the 4-oxopiperidinium cation adopts a chair conformation. In the crystal structure, two cations and three anions are linked together by inter-molecular N-H?O and C-H?O hydrogen bonds and arranged diagonally along the ac face.

| S-EPMC3212310 | biostudies-literature

Methyl 4-methyl-sulfonyl-2-nitro-benzoate.

Project description:The title compound, C(9)H(9)NO(6)S, was prepared by the reaction of methanol and thionyl chloride with 4-methyl-sulfonyl-2-nitro-benzoic acid under mild conditions. The dihedral angle between the nitro group and benzene ring is 21.33?(19)° and that between the carboxyl-ate group and the benzene ring is 72.09?(17)°. The crystal structure is stabilized by weak inter-molecular bifurcated C-H?O inter-actions occurring in the (100) plane.

| S-EPMC3006783 | biostudies-literature

Methyl 4-(butyrylamino)-5-methyl-2-nitro-benzoate.

Project description:The title compound, C(13)H(16)N(2)O(5), is useful as an inter-mediate in the field of agrochemicals. Intra-molecular C-H⋯O hydrogen bonds result in the formation of one six- and one five-membered nearly planar ring; the six-membered ring is also nearly coplanar with the adjacent benzene ring. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2960971 | biostudies-literature

Methyl 4-anilino-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(14)H(12)N(2)O(4), the aromatic rings are oriented at a dihedral angle of 51.50?(4)°. An intra-molecular N-H?O inter-action results in the formation of a six-membered ring having an envelope conformation. In the crystal structure, inter-molecular N-H?O inter-actions link the mol-ecules into centrosymmetric dimers. ?-? contacts between the benzene rings [centroid-centroid distance = 3.708?(1)?Å] may further stabilize the structure.

| S-EPMC2969563 | biostudies-literature

4-Nitro-phenyl 2-methyl-benzoate.

Project description:The title compound, C(14)H(11)NO(4), crystallizes with two mol-ecules in the asymmetric unit. The major conformational difference between these two mol-ecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O-N-C-C torsion angles being -1.9 (3) and 1.0 (3)° in the two mol-ecules.

| S-EPMC2971988 | biostudies-literature

Methyl 4-chloro-3-nitro-benzoate.

Project description:In the title compound, C(8)H(6)ClNO(4), the mol-ecules are linked by C-H⋯O inter-actions to form a chain parallel to the a axis. The chains are further connected by slipped π-π stacking between symmetry-related benzene rings, with a centroid-to-centroid distance of 3.646 (2) Å and an inter-planar distance of 3.474 Å, resulting in an offset of 1.106 Å.

| S-EPMC2960159 | biostudies-literature

Crystal structure of (4-fluoro-phenyl-?C (1))iodido-(N,N,N',N'-tetra-methyl-ethylenedi-amine-?(2) N,N')palladium(II).

Project description:In the title compound, [Pd(C6H4F)I(C6H16N2)], the Pd(II) atom is coordinated by two N atoms from the N,N,N',N'-tetra-methyl-ethylenedi-amine ligand, a C atom of the 4-fluoro-phenyl group and an iodide ligand in a distorted square-planar geometry, with an average deviation from the least-squares plane through the ligand donor atoms of 0.0159?(2)?Å. The angles about the Pd(II) atom range from 83.35?(16) to 178.59?(11)°. In the crystal, weak C-H?F and C-H?I hydrogen bonds link the mol-ecules into sheets in the bc plane.

| S-EPMC4420056 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate.

Project description:In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2 N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other via N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).

| S-EPMC6944094 | biostudies-literature

Diaqua-(1,4,8,11-tetra-aza-cyclo-tetra-decane-?N,N,N,N)copper(II) bis-(4-methyl-benzoate) monohydrate.

Project description:The Cu(II) atom in the title salt, [Cu(C(10)H(24)N(4))(H(2)O)(2)](C(8)H(7)O(2))(2)·H(2)O, is chelated by the four N atoms of the 1,4,8,11-tetra-aza-cyclo-tetra-decane (cyclam) ligand and is coordinated by two water mol-ecules in a Jahn-Teller-type of tetra-gonally distorted octa-hedral geometry. The cations, anions and lattice water mol-ecules are linked by N-H?O and O-H?O hydrogen bonds to form a layer structure parallel to (001).

| S-EPMC3007233 | 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