Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (N ¹,N ³-bis-{[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-idene}-2,2-di-meth-yl-propane-1,3-di-amine)-bis-(thio-cyanato)-iron(II).

ABSTRACT: The unit cell of the title compound, [Fe^II(NCS)₂(C₂₉H₃₂N₈O₂)], consists of eight charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N ¹,N ³-bis-{[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-ene}-2,2-di-methyl-propane-1,3-di-amine coordinates to the Fe^II ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C⋯C, C⋯N and C⋯S inter-actions into a one-dimensional chain running parallel to [010]. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (37.5%), H⋯C/C⋯H (24.7%), H⋯S/S⋯H (15.7%) and H⋯N/N⋯H (11.7%). The average Fe-N bond distance is 2.167 Å, indicating the high-spin state of the Fe^II ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.

SUBMITTER: Znovjyak K

PROVIDER: S-EPMC8100278 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of {N 1,N 3-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}bis-(thio-cyanato-?N)iron(II).

Project description:The unit cell of the title compound, [FeII(NCS)2(C25H28N8)], consists of two charge-neutral complex mol-ecules related by an inversion centre. In the complex mol-ecule, the tetra-dentate ligand N 1,N 3-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thio-cyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring mol-ecules are linked through weak C-H??, C-H?S and C-H?N inter-actions into a two-dimensional network extending parallel to (011). The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H?H (35.2%), H?C/C?H (26.4%), H?S/S?H (19.3%) and H?N/N?H (13.9%).

| S-EPMC7534255 | biostudies-literature

Crystal structure of {N 1,N 3-bis-[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}-bis-(thio-cyanato)-iron(II).

Project description:The unit cell of the title compound, [FeII(NCS)2(C19H32N8)], consists of two charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N 1 ,N 3-bis-[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C-H⋯C/S/N inter-actions into a three-dimensional network. The inter-mol-ecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 50.8%, H⋯C/C⋯H 14.3%, H⋯S/S⋯H 20.5% and H⋯N/N⋯H 12.1%. The average Fe-N bond distance is 2.170 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6-31 G(d,p) theory level were performed to account for the inter-actions involved in the crystal structure.

| S-EPMC8100266 | biostudies-literature

Ethyl 4-{[1-(2,4-dichloro-benz-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}-8-(trifluoro-meth-yl)quinoline-3-carboxyl-ate.

Project description:In the title compound, C(23)H(17)Cl(2)F(3)N(4)O(3), the triazole ring makes dihedral angles of 50.27?(6) and 82.78?(7)° with the quinoline ring system and the dichloro-substituted benzene ring. The dihedral angle between the quinoline and dichloro-substituted benzene rings is 38.17?(4)°. In the crystal, mol-ecules are linked via C-H?N, C-H?F and C-H?O hydrogen bonds into a three-dimensional network. The crystal is further consolidated by C-H?? contacts to the triazole ring and inversion-related ?-? inter-actions between the benzene and pyridine rings of quinoline systems [centroid-centroid distance = 3.7037?(7)?Å].

| S-EPMC3470374 | biostudies-literature

{[2-Methyl-2-(phen-oxy-meth-yl)propane-1,3-di-yl]bis-(-oxy)}di-benzene.

Project description:The title compound, C23H24O3, was obtained in a one-step (60% yield) synthesis from 1,1,1-tris(hydroxymethyl)ethane. It features a tripodal ligand capable of complexing metal centres. One of the three conformations involving the methyl group, the central C-C bond and the phenoxy substituents is antiperiplanar while the two others are synclinal [the corresponding C-C-C-O torsion angles are -174.6?(1), -53.2?(2) and -47.3?(2)°]. In the crystal, C-H?O inter-actions link the molecules into [010] chains.

| S-EPMC4011283 | biostudies-literature

1,4-Bis[4-(meth-oxy-carbon-yl)benz-yl]-1H-1,2,4-triazol-4-ium bromide.

Project description:In the title salt, C(20)H(20)N(3)O(4) (+)·Br(-), the dihedral angle between the benzene rings is 8.69?(16)°, and those between the benzene rings and the triazole ring are 69.98?(18) and 72.17?(18)°. In the crystal, C-H?Br hydrogen bonds link the cations and anions into chains along the c axis.

| S-EPMC3344652 | biostudies-literature

Synthesis and crystal structure of 1,1'-bis-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]meth-yl}ferrocene, and its complexation with CuI.

Project description:The title compound, [Fe(C13H11N4)2], was synthesized starting from 1,1'-ferro-cene-di-carb-oxy-lic acid in a three-step reaction sequence. The di-carb-oxy-lic acid was reduced to 1,1'-ferrocenedi-methanol using LiAlH4 and subsequently converted to 1,1'-bis-(azido-meth-yl)ferrocene in the presence of NaN3. The diazide was treated with 2-ethynyl-pyridine under 'click' conditions to give the title compound in 75% yield. The FeII center lies on an inversion center in the crystal. The two pyridyl-triazole wings are oriented in an anti conformation and positioned exo from the FeII center. In the solid state, the mol-ecules inter-act by C-H⋯N, C-H⋯π, and π-π inter-actions. The complexation of the ligand with [Cu(CH3CN)4](PF6) gives a tetra-nuclear dimeric complex.

| S-EPMC7534253 | biostudies-literature

(E)-Benz-yl(4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)amine.

Project description:The triazole ring of the title compound, C20H20N4O, is normal to the central benzene ring, making a dihedral angle of 90.0?(3)°, and forms a dihedral angle of 69.2?(3)° with the terminal phenyl ring. The dihedral angle between the phenyl and benzene rings is 88.2?(3)°. The atoms of the terminal propenyl group are disordered over two sets of sites, with a site-occupancy ratio of 0.663?(13):0.337?(13). In the crystal, C-H?N contacts lead to the formation of a layer structure extending parallel to (011). Two weak C-H?? inter-actions are also observed.

| S-EPMC3998458 | biostudies-literature

1-{1-[2,8-Bis(trifluoro-meth-yl)-4-quin-olyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(10)F(6)N(4)O. The triazole ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes being 74.47?(12) and 63.97?(13)° in the two mol-ecules. The crystal structure is characterized by inter-molecular C-H?F, C-H?N and C-H?O hydrogen bonding. Weak intra-molecular C-H?F inter-actions are observed. Disorder is observed in two F atoms of one of the trifluoro-methyl groups of one independent mol-ecule [occupancy ratios 0.77?(3):0.23?(3) and 0.77?(4):0.23?(4)] and in all three F atoms of one of the trifluoro-methyl groups of the second independent mol-ecule [occupancy ratios 0.520?(14):0.480?(14), 0.615?(17):0.385?(17) and 0.783?(11):0.217?(11)]. The O atom is also disordered over two positions with occupancies of 0.60?(13) and 0.40?(13) in the first mol-ecule.

| S-EPMC2983247 | biostudies-literature

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.

| S-EPMC2983622 | biostudies-literature

?-(2,6-Bis{[3-(di-methyl-amino)-prop-yl]imino-meth-yl}-4-methyl-phenolato)-?-hydroxido-bis-[(thio-cyanato-?N)copper(II)].

Project description:In the title compound, [Cu2(C19H31N4O)(OH)(NCS)2], the mol-ecular structure of the dinuclear complex reveals two penta-coordinated Cu(II) ions, which are bridged by the phenolate O atom of the ligand and by an exogenous hydroxide ion. The bridging atoms occupy equatorial positions in the coordination sphere of the metal atoms and complete the equatorial coordination planes with two ligand N atoms, the apical positions being occupied by thio-cyanate N atoms. The crystal structure also features ?-? stacking inter-actions involving the benzene rings with a centroid-centroid distance of 3.764?(4)Å. The crystal studied was a non-merohedral twin, with a refined BASF value of 0.203?(2).

| S-EPMC3790352 | biostudies-literature