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{?-2-[4-(Benzothia-zol-2-yl)benz-yl]-2-aza-propane-1,3-dithiol-ato-1:2?S,S':S,S'}bis-[tricarbonyl-iron(I)].

ABSTRACT: The title compound, [Fe(2)(C(16)H(14)N(2)S(3))(CO)(6)], was prepared as the biomimetic model for the active site of iron-only hydrogenase. The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-aza-dithiol-ate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C-N-C angles around this N atom [331.9?(12)°] indicates sp(3) hybridization.

SUBMITTER: Gao S

PROVIDER: S-EPMC3297265 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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{μ-2-[4-(Benzothia-zol-2-yl)benz-yl]-2-aza-propane-1,3-dithiol-ato-1:2κS,S':S,S'}bis-[tricarbonyl-iron(I)].

Gao Shang S Duan Qian Q Jiang Da-Yong DY

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

The title compound, [Fe(2)(C(16)H(14)N(2)S(3))(CO)(6)], was prepared as the biomimetic model for the active site of iron-only hydrogenase. The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-aza-dithiol-ate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C-N-C angles around this N atom [331.9 (1 ...[more]

PMID: 22412455

Similar Datasets

{?-2-[4-(1,3-Benzothia-zol-2-yl)phen-yl]-2-aza-propane-1,3-dithiol-ato-?S,S':S,S'}bis-[tricarbonyl-iron(I)].

Project description:The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza-dithiol-atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza-dithiol-ate is ?(2)-?(4)S,S':S,S'-coordinated to the Fe(CO)(3) moieties to form two fused six-membered rings with different conformations. The sum of the C-N-C angles around the N atom [356.85?(15)°] indicates a flattening of the trigonal-pyramidal geometry about the N atom and an increase in the degree of sp(2)-hybridization.

| S-EPMC3297217 | biostudies-literature

Diethyl [4-(1,3-benzothia-zol-2-yl)benz-yl]phospho-nate.

Project description:In the title mol-ecule, C(18)H(20)NO(3)PS, the benzene ring and the benzothia-zole mean plane are almost coplanar, forming a dihedral angle of 2.29?(2)°. The two ethyl groups are each disordered over two conformations in ratios that refined to 0.59?(1):0.41?(1) and 0.56?(1):0.44?(1). In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

| S-EPMC3011668 | biostudies-literature

Bis{?-[4-(1,3-benzothia-zol-2-yl)phen-yl]methane-thiol-ato-?S,S':S,S'}bis-[tricarbonyl-iron(I)](Fe-Fe).

Project description:The title compound, [Fe(2)(C(14)H(10)NS(2))(2)(CO)(6)], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe-Fe, Fe-S and Fe-C) and angles (C-Fe-Fe and Fe-S-Fe) are within expected ranges. The S?S distance [2.9069?(12)?Å] and the dihedral angle between two Fe-S-Fe planes [78.5?(3)°] of the butterfly-shaped Fe(2)S(2) core are enlarged compared with related bridged dithiol-ate diiron analogues. The calculated 4-benzothia-zolebenzyl best planes are almost parallel [dihedral angle = 3.7?(7)°].

| S-EPMC3297275 | biostudies-literature

2-(3H-1,3-Benzothia-zol-2-yl-idene)-propane-dial.

Project description:In the title compound, C(10)H(7)NO(2)S, the dihedral angle between the benzimidazole and malonaldehyde group is 1.41?(2)°. An intra-molecular hydrogen bond is formed between the NH group and one of the adjacent carbonyl O atoms. In addition, the NH group forms an inter-molecular hydrogen bond to a symmetry equivalent of this carbonyl O atom, connecting the mol-ecules into centrosymmetric dimers. The structure also contains C-H?O inter-molecular inter-actions.

| S-EPMC3200844 | biostudies-other

2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:The title compound, C(14)H(10)N(2)OS, is nearly planar, with a maximum deviation of 0.0698 (13) Å from the mean plane, and exists in an E configuration with respect to the C=N bond. The dihedral angle between the two benzene rings is 2.81 (9)°. There is an intra-molecular O-H⋯N hydrogen bond and inter-molecular C-H⋯O and C-H⋯N hydrogen bonds.

| S-EPMC2968841 | biostudies-literature

1-(2-Fluoro-benz-yl)quinolinium bis-(2-sulfanylidene-1,3-dithiole-4,5-dithiol-ato-?S,S')nickelate(III).

Project description:The crystal structure of the title compound, (C(16)H(13)FN)[Ni(C(3)S(5))(2)], consists of Ni(III) complex anions and 1-(2-fluoro-benz-yl)quinolinium (fbq) cations. In the complex anion, the Ni(III) cation is chelated by two 2-sulfanylidene-1,3-dithiole-4,5-dithiol-ate (dmit) dianions in a distorted square-planar geometry; the two dmit mean planes are twisted with respect to each other at a dihedral angle of 8.44?(3)°. In the fbq cation, the dihedral angle between the benzene ring and the quinoline ring system is 80.57?(14)°. The centroid-centroid distance of 3.860?(5)?Å between benzene rings indicates ?-? stacking between adjacent fbq cations. The distance of 3.4958?(18)?Å between the S atom and the centroid of the pyridine ring suggests the existence of a lone-pair-aromatic inter-action between the anion and the cation. A short S?S contact [3.387?(2)?Å] is also observed in the crystal structure.

| S-EPMC3089345 | biostudies-literature

Bis[2-(1,3-benzothia-zol-2-ylsulfan-yl)eth-yl] ether.

Project description:The complete molecule of title compound, C(18)H(16)N(2)OS(4), is generated by crystallographic twofold symmetry, with the O atom lying on the rotation axis. The dihedral angle between the ring systems is 80.91?(2)°. In the crystal, adjacent mol-ecules are connected through ?-? stacking inter-actions [centroid-centroid distance = 3.882?(2)?Å], forming a three-dimensional network.

| S-EPMC2980199 | biostudies-literature

3-(2-Thioxo-1,3-dithiol-4-ylsulfan-yl)-propane-nitrile.

Project description:The title compound, C(6)H(5)NS(4), consists of a planar 2-thioxo-1,3-dithiol-4-ylsulfanyl unit [maximum deviation from the ring plane = 0.0325?(2)?Å], with a cyano-ethyl-sulfanyl substituent in the 4-position. In the crystal structure, weak inter-molecular C-H?S hydrogen bonds together with S?N inter-actions [3.260?(5)?Å] form two-dimensional layers in the bc plane.

| S-EPMC2959697 | biostudies-literature

3-[2-(1,3-Benzothia-zol-2-ylsulfan-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:The title compound, C(12)H(12)N(2)S(2)O(2), consists of a benzothia-zole group and a oxazolidin-1-one linked via a flexible ethane-1,2-diyl spacer. The benzothiazole group and the oxazolidine ring are each almost planar [with maximum deviations of 0.007?(2) and 0.044?(3)?Å, respectively] and make a dihedral angle of 9.35?(10)°. In the crystal structure, adjacent mol-ecules were connected through C-H?O and C-H?N hydrogen bonds, and further extended into a three-dimensional network structure through inter-molecular aromatic ?-? stacking inter-actions in which the centroid-centroid distance is 3.590?(1)?Å.

| S-EPMC2983132 | biostudies-literature

μ-Propane-1,3-dithiol-ato-κS,S':S,S'-bis-[dicarbon-yl(triphenyl-phosphane-κP)iron(II)](Fe-Fe).

Project description:The title compound, [Fe(2)(C(3)H(6)S(2))(C(18)H(15)P)(2)(CO)(4)], which might serve as an active-site model of [FeFe]-hydrogenase, contains two fused Fe/S/C/C/C/S six-membered rings, one of which has a chair conformation and the other a boat conformation. Each Fe atom is coordinated by two carbonyl ligands, a triphenyl-phosphane ligand and a bis-bidentate dithiol-ate ligand, and also forms an Fe-Fe bond [2.5167 (16) Å]. Together, the six bonded atoms form a very distorted octa-hedral arrangement.

| S-EPMC3246933 | biostudies-literature

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