Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,9-Bis(5-sulfanylidene-4,5-di-hydro-1,3,4-oxa-diazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate.

ABSTRACT: In the title compound, C16H8N6O2S2·2C2H6OS, the phenanthroline mol-ecule resides on a twofold axis, and the asymmetric unit also contains a slightly disordered [occupancy ratio for S atom of 0.95?(3):0.047?(3)] mol-ecule of dimethyl sulfoxide. The O atoms of the solvent mol-ecule accept hydrogen bonds from the N-H groups of the five-membered 2,3-di-hydro-1,3,4-oxa-diazole-2-thione ring. This ring is nearly coplanar with the phenanthroline ring, with a dihedral angle between their least-squares planes of 8.86?(6)°. In the crystal, the mol-ecules are linked by C-H?O inter-actions.

SUBMITTER: Rahman MA

PROVIDER: S-EPMC3998466 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,9-Bis(5-sulfanylidene-4,5-di-hydro-1,3,4-oxa-diazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate.

Rahman Md A MA Karim Mohammad M Arifuzzaman Md M Siddiquee Tasneem T Daniels Lee M LM

Acta crystallographica. Section E, Structure reports online 20140222 Pt 3

In the title compound, C16H8N6O2S2·2C2H6OS, the phenanthroline mol-ecule resides on a twofold axis, and the asymmetric unit also contains a slightly disordered [occupancy ratio for S atom of 0.95 (3):0.047 (3)] mol-ecule of dimethyl sulfoxide. The O atoms of the solvent mol-ecule accept hydrogen bonds from the N-H groups of the five-membered 2,3-di-hydro-1,3,4-oxa-diazole-2-thione ring. This ring is nearly coplanar with the phenanthroline ring, with a dihedral angle between their least-squares p ...[more]

PMID: 24765020

Similar Datasets

N-(5-Sulfanyl-idene-4,5-dihydro-1,3,4-thia-diazol-2-yl)acetamide dimethyl sulfoxide disolvate.

Project description:In the title compound, C(4)H(5)N(3)OS(2)·2C(2)H(6)OS, the five-membered heterocyclic ring and the N-(C=O)-C plane of the acetamide group are essentially co-planar, with a dihedral angle of 1.25?(3)°. Inter-molecular N-H?O hydrogen bonds between the acetamide compound and the dimethyl sulfoxide mol-ecules stabilize the crystal structure. The two dimethyl sulfoxide mol-ecules are each disordered over two positions with occupancy ratios of 0.605?(2):0.395?(2) and 0.8629?(18):0.1371?(18).

| S-EPMC3254557 | biostudies-literature

2,9-Bis(1,3-benzothia-zol-2-yl)-1,10-phenanthroline dichloro-methane disolvate.

Project description:In the title compound, C(26)H(14)N(4)S(2)·2CH(2)Cl(2), the two pendant benzothia-zole groups are slightly twisted with respect to the phenanthroline core [dihedral angles = 1.03?(7) and 9.05?(5)°]. Weak inter-molecular C-H?N and C-H?Cl inter-actions occur in the crystal structure.

| S-EPMC2960670 | biostudies-literature

Dibromido(2,9-dimethyl-1,10-phenanthroline-?(2) N,N')(dimethyl sulfoxide-?O)cadmium.

Project description:In the mol-ecule of the title compound, [CdBr2(C14H12N2)(C2H6OS)], the Cd(II) atom is five-coordinated in a distorted trigonal-bipyramidal configuration by two N atoms from a 2,9-dimethyl-1,10-phenanthroline ligand, one O atom from a dimethyl sulfoxide ligand and two Br atoms. In the crystal, ?-? contacts between the pyridine and benzene rings [centroid-centroid distances = 3.710?(5), 3.711?(6) and 3.627?(5)?Å] stabilize the structure.

| S-EPMC3588265 | biostudies-literature

2,9-Dichloro-1,10-phenanthroline.

Project description:The title mol-ecule, C(12)H(6)Cl(2)N(2), is almost planar (the r.m.s. deviation of C atoms is 0.04?Å). The C-N and C-C distances indicate delocalization of the ?-electrons in the aromatic fused-ring system.

| S-EPMC2969030 | biostudies-literature

Aqua-(2,9-dimethyl-1,10-phenanthroline-?N,N')bis-(2-hydroxy-benzoato-?O)manganese(II) 2,9-dimethyl-1,10-phenanthroline hemisolvate.

Project description:In the asymmetric unit of the title complex, [Mn(C(7)H(5)O(3))(2)(C(14)H(12)N(2))(H(2)O)]·0.5C(14)H(12)N(2), the Mn(II) ion is coordinated by a bidentate 2,9-dimethyl-1,10-phenanthroline (dmphen) mol-ecule, one water mol-ecule and two monodentate 2-hydroxy-benzoate anions in a distorted trigonal-bipyramidal geometry. The OH group of the 2-hydroxy-benzoate anion is disordered over two positions with site-occupancy factors of 0.5. The asymmetric unit is completed with by an uncoordinated half-mol-ecule of dmphen, disordered about a crystallographic twofold axis. In the crystal structure, mol-ecules are linked into a two-dimensional framework by O-H?N, O-H?O and C-H?O hydrogen bonds. The packing of the structure is further stabilized by ?-? stacking inter-actions involving dmphen mol-ecules, with centroid-centroid separations of 3.8027?(3) and 3.6319?(3)?Å.

| S-EPMC2968132 | biostudies-literature

2,9-Bis(4-pyridylmeth-oxy)-1,10-phenanthroline.

Project description:In the title mol-ecule, C(24)H(18)N(4)O(2), the dihedral angles between the mean plane of the phenanthroline ring system and the pyridine rings are 82.52?(5) and 71.58?(4)°. The dihedral angle between the two pyridine ring planes is 53.54?(6)°. In the crystal structure, there are ?-? stacking inter-actions between 1,10-phenanthroline rings, with centroid-centroid distances of 3.6101?(11) and 3.5864?(11)?Å.

| S-EPMC2970499 | biostudies-literature

(2,9-Dimethyl-1,10-phenanthroline-?N,N')diiodidocadmium.

Project description:In the title compound, [CdI(2)(C(14)H(12)N(2))], the mol-ecule sits on a crystallographic twofold axis. The coordination sphere of the Cd(II) atom is built of two symmetry-equivalent N atoms of one 2,9-dimethyl-1,10-phenanthroline (dmphen) ligand and two symmetry-equivalent I atoms, thus forming a distorted tetra-hedral geometry. Inversion-related mol-ecules inter-act along the c-axis direction by ?-? stacking inter-actions between the phenanthroline ring systems, with centroid-centroid distances of 3.707?(9) and 3.597?(10)?Å.

| S-EPMC3238587 | biostudies-literature

2,9-Bis(trichloro-meth-yl)-1,10-phenanthroline.

Project description:The asymmetric unit of the title compound, C(14)H(6)Cl(6)N(2), contains two crystallographically independent mol-ecules, each of which is slightly twisted from planarity. The dihedral angles between the central ring and the two outer rings are 3.81?(7) and 4.30?(7)° in one mol-ecule, and 4.13?(8) and 4.10?(7)° in the other. In the crystal structure, mol-ecules are inter-linked by C-Cl?Cl inter-actions into sheets parallel to the ac plane. These sheets are stacked along the b axis in such a way that the mol-ecules are anti-parallel; they are further connected into a supra-molecular network. There are no classical hydrogen bonds. C?Cl [3.637?(2)?Å], Cl?Cl [3.5639?(5)-3.6807?(8)?Å] and Cl?N [3.3802?(15)-3.4093?(15)?Å] short contacts and ?-? inter-actions, with centroid-centroid distances in the range 3.5868?(9)-3.7844?(9)?Å, are observed.

| S-EPMC2979670 | biostudies-literature

Dibromido(2,9-dimethyl-1,10-phenanthroline-?N,N')cadmium.

Project description:In the title complex, [CdBr(2)(C(14)H(12)N(2))], the Cd(II) ion is tetra-coordinated by two N atoms of the bidentate 2,9-dimethyl-1,10-phenanthroline ligand and two bromide ions in a substanti-ally distorted CdN(2)Br(2) tetra-hedral geometry. In the crystal, inversion dimers linked by pairs of weak C-H?Br bonds generate R(2) (2)(14) loops. Aromatic ?-? stacking [shortest centroid-centroid separation = 3.633?(2)?Å] inter-actions occur within, and also link, the dimers into chains propagating parallel to [100].

| S-EPMC3238742 | biostudies-literature

Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate.

Project description:In the title compound, [MnCl(2)(C(14)H(12)N(2))]·0.5H(2)O, all of the non-H atoms apart from the Cl atom lie on a mirror plane and the methyl H atoms are disordered over two sites of equal occupancy about the mirror plane. The Mn(II) ion is coordinated in a distorted tetra-hedral environment by two N atoms of the phenanthroline ligand and two chloride ions. A half-occupancy solvent water mol-ecule lies on a mirror plane and close to an inversion center.

| S-EPMC2971941 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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