Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium chloride monohydrate.

ABSTRACT: Individual ions and the solvating water mol-ecule constituting the structure of the title compound, [Fe(C₈H₁₃N)(C₁₇H₁₄P)]Cl·H₂O, assemble into dimeric units located around crystallographic inversion centers via N-H?Cl and O-H?Cl hydrogen bonds. These discrete fragments are further inter-connected into chains by C-H?O inter-actions. The disubstituted ferrocene core in the {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium cation has an approximate synclinal eclipsed conformation and is tilted by 3.40?(11)°.

SUBMITTER: Zabransky M

PROVIDER: S-EPMC5730313 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium chloride monohydrate.

Zábranský Martin M Štěpnička Petr P

Acta crystallographica. Section E, Crystallographic communications 20170925 Pt 10

Individual ions and the solvating water mol-ecule constituting the structure of the title compound, [Fe(C8H13N)(C17H14P)]Cl·H2O, assemble into dimeric units located around crystallographic inversion centers via N-H⋯Cl and O-H⋯Cl hydrogen bonds. These discrete fragments are further inter-connected into chains by C-H⋯O inter-actions. The disubstituted ferrocene core in the {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium ...[more]

PMID: 29250376

Similar Datasets

Crystal structure of (n-but-yl)[2-(2,6-di-meth-oxy-phen-yl)-6-methyl-phen-yl](2-meth-oxy-phen-yl)phospho-nium chloride monohydrate.

Project description:The title hydrated salt, C26H32O3P(+)·Cl(-)·H2O, contains four different substit-uents (H, alkyl, aryl, and biar-yl) on the P atom. The P-H hydrogen atom of the phospho-nium ion was located in a difference Fourier map and refined without imposing additional restraints. In the crystal, the Cl(-) ions and water mol-ecules are linked by pairs of Owater-H⋯Cl(-) hydrogen bonds and further linked to the phospho-nium cation by P-H(+)⋯Cl(-) and CAr/OMe-H⋯Owater hydrogen bonds to form an infinite one-dimensional chain along the [010] direction.

| S-EPMC4770974 | biostudies-literature

(1-Naphthyl-meth-yl)ammonium chloride.

Project description:The reaction of 1-naphthyl-methyl-amine and hydro-chloric acid in a 1:1 molar ratio resulted in the formation of the 1:1 proton-transfer compound, C(11)H(12)N(+)·Cl(-). In the crystal, the ions are linked by N-H?Cl hydrogen bonds into a sheet pattern in the ab plane such that each Cl(-) ion is bonded to three NH groups from the naphthylmethylammonium ion.

| S-EPMC2983625 | biostudies-literature

Crystal structure of bis-{(S)-1-[2-(di-phenyl-phosphan-yl)ferrocen-yl]-(R)-eth-yl}ammonium bromide di-chloro-methane monosolvate.

Project description:During the synthesis of an FeBr2 complex with the PNP ligand (R,R,SFc,SFc)-[Fe2(C5H5)2(C38H35NP2)] (1), single crystals of the di-chloro-methane monosolvate of the Br- salt of the protonated ligand 1H+ were obtained serendipitously, i.e. [Fe2(C5H5)2(C38H36NP2)]Br·CH2Cl2. The crystal structure of 1H·Br·CH2Cl2 was determined by single-crystal X-ray diffraction. The mean bond lengths in the ferrocene units are Fe-C = 2.049 (3) Å and C-C = 1.422 (4) Å within the cyclo-penta-dienyl rings. The mean C-N bond length is 1.523 (4) Å. The inter-planar angle between the two connected cyclo-penta-dienyl rings is 49.2 (2)°. One ferrocene moiety adopts a staggered conformation, whereas the other is between staggered and eclipsed. The Br- ions and the CH2Cl2 mol-ecules are located in channels extending along <100>. One ammonium H atom forms a hydrogen bond with the Br- ion [H⋯Br = 2.32 (4) Å and C-H⋯Br = 172 (3)°]. The second ammonium H atom is not involved in hydrogen bonding.

| S-EPMC5290554 | biostudies-literature

rac-{[2-(Diphenyl-thio-phosphor-yl)ferrocen-yl]meth-yl}dimethyl-ammonium diphenyl-dithio-phosphinate.

Project description:2-(Diphenyl-thio-phosphino)dimethyl-amino-methyl-ferrocene is a key inter-mediate in the synthesis of various ferrocenyl ligands. During one such synthesis, the title compound, [Fe(C(5)H(5))(C(20)H(22)NPS)](C(12)H(10)PS(2)), was isolated as a by-product. It is built up by association of (2-(diphenyl-phosphino)ferrocen-yl)meth-yl)dimethyl-ammonium cations and diphenyl-phosphino dithio-ate anions. N-H?S, C-H?S and C-H?? inter-actions link the anions and cations. Each anion-cation pair is linked two by two through C-H?? inter-actions, forming pseudo dimers.

| S-EPMC3343798 | biostudies-literature

Cyclo-hex-yl(meth-yl)ammonium {bis-[cyclo-hex-yl(meth-yl)amino]-phosphor-yl}(4-methyl-phenyl-sulfon-yl)aza-nide.

Project description:In the anion of the title salt, C(7)H(16)N(+)·C(21)H(35)N(3)O(3)PS(-), the P and S atoms are both in distorted tetra-hedral environments and the angles at the tertiary N atoms confirm their sp(2) character. The two S=O groups are in syn and gauche conformations with respect to the phosphoryl group. In the crystal, N-H?O(=S) and N-H?O(=P) hydrogen bonds involving two anions and two cations form a centrosymmetric four-component cluster.

| S-EPMC3201332 | biostudies-literature

[(Di-o-tolyl-phosphino)meth-yl]diphenyl-phosphine sulfide.

Project description:In the title compound, C(27)H(26)P(2)S, the P-C-P angle is 114.33?(13)°. The bond distances are longer and the bond angles are smaller at the P atom bonded to the o-tolyl groups owing to the presence of a lone pair of electrons. One phenyl ring is disordered over three sites [occupancies 0.317?(8), 0.250?(8), and 0.433?(6)] and the other phenyl ring is disordered over two sites [occupancies 0.871?(6) and 0.129?(6)].

| S-EPMC2970358 | biostudies-literature

rac-{[2-(Diphenyl-thio-phosphan-yl)ferrocen-yl]meth-yl}trimethyl-ammonium iodide chloro-form monosolvate.

Project description:The title compound, [Fe(C5H5)(C21H24NPS)]I·CHCl3, is built up from a (ferrocenylmeth-yl)trimethyl-ammonium cation, a iodine anion and a chloro-form solvent mol-ecule, all residing in general positions. The N atom of the ammonium group is displaced by 1.182?(2)?Å from the plane of the substituted cyclo-penta-dienyl (Cp) ring towards the Fe atom, whereas the C atom attached to the same Cp ring is slightly below this plane by -0.128?(2)?Å. These deviations might result from weak agostic interactions between the two H atoms of the CH2 group and the Fe atom.

| S-EPMC3588745 | biostudies-literature

Crystal structures of [(N,N-di-methyl-amino)-meth-yl]ferrocene and (R p,R p)-bis-{2-[(di-methyl-amino)-meth-yl]ferrocen-yl}di-methyl-silane.

Project description:The title compound [(N,N-di-methyl-amino)-meth-yl]ferrocene, [Fe(C5H5)(C8H12N)], (1), is an inter-esting starting material for the synthesis of planar chiral 1,2-disubstituted ferrocenes, as demonstrated by the preparation of (R p,R p)-bis-{2-[(di-methyl-amino)-meth-yl]ferrocen-yl}di-methyl-silane, [Fe2(C5H5)2(C18H18N2Si)], (2), from the li-thia-ted derivative of 1. The configuration of the lithium compound is unchanged after the substitution reaction and the chirality is preserved in space group P212121. In both compounds, the Cp rings adopt eclipsed conformations. Hirshfeld surface analysis was used to investigate the inter-molecular inter-actions, and showed that H⋯H (van der Waals) inter-actions dominate in both structures with contact percentages of 83.9 and 88.4% for 1 and 2, respectively.

| S-EPMC7472773 | biostudies-literature

Ferrocen-yl(meth-yl)diphenyl-silane.

Project description:In the title mol-ecule, [Fe(C(5)H(5))(C(18)H(17)Si)], the distances of the Fe atom from the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) rings are 1.651?(1) and 1.646?(1)?Å, respectively. The dihedral angle between the two Cp rings is 3.20?(17)°. The crystal packing is mainly stabilized by van der Waals forces.

| S-EPMC3089205 | biostudies-literature

Crystal structure of {[2-hy-droxy-2-(3-meth-oxy-phen-yl)cyclo-hex-yl]meth-yl}di-methyl-ammonium benzoate.

Project description:The title compound, C16H26NO2 (+)·C7H5O2 (-), is a benzoate salt of the painkiller Tramadol. The six-membered cyclo-hexane ring of the cation adopts a slightly distorted chair conformation and carries OH and 3-meth-oxy-phenyl substituents at the 2-position and a protonated methyl-aza-niumylmethyl group at the 3-position. In addition, a weak intra-molecular C-H?O hydrogen bond is observed in the cation. In the crystal, weak O-H?O, N-H?O and C-H?O hydrogen bonds link the components into chains along [010]. A C-H?? contact is also observed.

| S-EPMC4645060 | 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