Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,4-Bis[4-(tert-butyl-sulfan-yl)phen-yl]buta-1,3-diyne.

ABSTRACT: The asymmetric unit of the title compound, C(24)H(26)S(2), consits of one half-mol-ecule, which is located on a center of inversion. The two benzene rings are exactly coplanar while the tert-butyl group is oriented nearly perpendicular to the ring plane [C-S-C-C = -81.14?(11)°].

SUBMITTER: Seidel N

PROVIDER: S-EPMC3344644 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,4-Bis[4-(tert-butyl-sulfan-yl)phen-yl]buta-1,3-diyne.

Seidel Nadine N Förster Sebastian S Seichter Wilhelm W Weber Edwin E

Acta crystallographica. Section E, Structure reports online 20120428 Pt 5

The asymmetric unit of the title compound, C(24)H(26)S(2), consits of one half-mol-ecule, which is located on a center of inversion. The two benzene rings are exactly coplanar while the tert-butyl group is oriented nearly perpendicular to the ring plane [C-S-C-C = -81.14 (11)°]. ...[more]

PMID: 22590406

Similar Datasets

1,4-Bis[4-(tert-butyl-diphenyl-silyl)buta-1,3-diyn-yl]benzene.

Project description:The title centrosymmetric mol-ecule, C(46)H(42)Si(2), is composed of a central benzene ring with buta-1,3-diynyl chains at positions 1 and 4. These chains are terminated by tert-butyl-diphenyl-silyl groups, hence the molecule is dumbbell in shape. The mol-ecules are connected via C-H⋯π inter-actions in the structure, so forming an undulating two-dimensional network in the bc plane. There is also a weak π-π inter-action involving centrosymmetrically related phenyl rings with a centroid-centroid distance of 3.8359 (11) Å.

| S-EPMC2983810 | biostudies-literature

1,4-Bis(4-bromo-2,6-diisopropyl-phen-yl)-1,4-diaza-buta-1,3-diene.

Project description:The molecule of the title compound, C(26)H(34)Br(2)N(2), lies on a crystallographic inversion center and hence the two imine groups are s-trans. The dihedral angle between the central 1,4-diaza-buta-1,3-diene unit and the attached substituted phenyl ring is 88.4?(7)°. The structure features a C-H?N close contact. The crystal selected for this study proved to be a non-merohedral twin with a minor component of 21.8?(3)%.

| S-EPMC2980129 | biostudies-literature

(1E,3E)-1,4-Bis(4-meth-oxy-phen-yl)buta-1,3-diene.

Project description:The title compound, C(18)H(18)O(2), which exhibits blue emission in the solid state, is an inter-mediate in the preparation of liquid crystals and polymers. The mol-ecule is located on an inversion centre. In the crystal, mol-ecules are arranged in a herringbone motif.

| S-EPMC2983339 | biostudies-literature

The halogen-bonded adduct 1,4-bis(pyri-din-4-yl)buta-1,3-diyne-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexa-deca-fluoro-1,8-diiodo-octane (1/1).

Project description:In the crystal structure of the title compound, C8F16I2·C14H8N2, the mol-ecules form infinite chains parallel to [2-11] through two symmetry-independent C-I?N halogen bonds (XBs). As commonly found, the perfluoro-alkyl mol-ecules segregate from the hydro-carbon ones, forming a layered structure. Apart from the XBs, the only contact below the sum of van der Waals radii is a weak H?F contact. The topology of the network is a nice example of the paradigm of the expansion of ditopic starting modules; the XB leads to the construction of infinite supramolecular chains along [2-11] formed by alternating XB donors and acceptors.

| S-EPMC3588426 | biostudies-literature

1,1'-Bis[bis-(4-tert-butyl-phen-yl)meth-yl]ferrocene.

Project description:The molecule of the title compound, [Fe(C26H31)2], is located on an inversion center. The two cyclopentadienyl rings exhibit a staggered conformation, which results from the bulky bis(4-tert-butylphenyl)methyl substituents situated on opposite sides of the molecule.

| S-EPMC3588715 | biostudies-literature

Crystal structure of bis-(η(5)-cyclo-penta-dien-yl)(1,4-di-tert-butyl-buta-1-en-3-yn-1-yl)zirconium(IV) μ2-hydroxido-bis-[tris(penta-fluoro-phen-yl)borate].

Project description:Alkyl zirconocene cations have been of considerable inter-est as reactive species in many polymerization processes. In the crystal structure of the title compound, [Zr(C12H19)(C5H5)2](C36HB2F30O), the [Zr(C5H5)2((t-Bu)C=C(H)-C2(t-Bu))](+) cation displays a buta-1-en-3-yne ligand side-on coordinated to a typical bent zirconocene [centroid(cp)-Zr-centroid(cp) = 131.4 (3)°, Zr-C(buta-1-en-3-yne) = 2.255 (3), 2.597 (3) and 2.452 (2) Å]. In the [HO(B(C6F5)3)2](-) anion, intra-molecular O-H⋯F hydrogen bonds are observed. One tert-butyl group in the complex cation is disordered over two sets of sites with occupancies 0.701(4):0.299(4).

| S-EPMC4350704 | biostudies-literature

2,3-Bis[(2-methyl-phen-oxy)meth-yl]buta-1,3-diene.

Project description:The mol-ecule of the title compound, C(20)H(22)O(2), a symmetrically 2-methyl-phenol-substituted divinyl analog, exhibits crystallographically imposed C(2) symmetry. The mol-ecular structure is essentially planar. The structure is stabilized by a short inter-molecular C-H⋯O contact. Cooperative C-H⋯π inter-actions generate an infinite one-dimensional chain of mol-ecules along the a axis.

| S-EPMC2915193 | biostudies-literature

4,4-Bis(4-methyl-phenyl-sulfan-yl)-1,1-diphenyl-2-aza-buta-1,3-diene.

Project description:In the title compound, C(29)H(25)NS(2), both the Cl atoms of the aza-diene precursor 4,4-dichloro-1,1-diphenyl-2-aza-buta-1,3-diene are replaced by two vicinal S-p-tolyl substituents attached to the terminal C atom of a π-conjugated 2-aza-butadiene array. The aza-diene chain is planar to within 0.01 Å. One of the phenyl rings seems to be slightly π-conjugated with the aza-diene core [dihedral angle 5.1 (2)°].

| S-EPMC2960289 | biostudies-literature

Crystal structure of 1-iodo-3-{[4-(tert-butyl-sulfan-yl)phen-yl]ethyn-yl}azulene.

Project description:The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butyl-sulfanyl)-phenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å) and subtends a dihedral angle of 35.7 (1)° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supra-molecular π-π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10) Å] with anti-parallel orientated mol-ecules can be observed in the crystal. The packing is consolidated by an unusual I⋯π(acetyl-ene) contact [I⋯Cg = 3.34 Å, C-I⋯Cg = 173.3°], and a very weak C-H⋯π inter-action is also found in the structure, with the azulene five-membered ring as the acceptor.

| S-EPMC4571388 | biostudies-literature

5,15-Bis(3,5-di-tert-butyl-phen-yl)-10,20-bis-(phenyl-ethyn-yl)porphyrin.

Project description:In the centrosymmetric title compound, C(64)H(62)N(4), the two phenyl-ethynyl groups lie at diagonal meso positions. The 24-membered porphyrin has in-plane distortion with respect to the mean plane of the macrocycle and two intra-ring bifurcated N-H?(N,N) hydrogen bonds occur. The dihedral angles between the phenyl rings in the phenyl-ethynyl group and the 3,5-bis-(tert-but-yl)phenyl group with respect to the mean plane of the porphyrin are 17.2?(2) and 59.2?(3)°. The tert-butyl groups are disordered over two sets of sites in a 0.661?(13):0.339?(13) ratio.

| S-EPMC2972159 | 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