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Mol-ecular structure of fac-[Mo(CO)₃(DMSO)₃].

ABSTRACT: The title compound, tri-carbonyl-tris-(dimethyl sulfoxide)-molybdenum, [Mo(C₂H₆OS)₃(CO)₃] or fac-[Mo(CO)₃(DMSO)₃], crystallizes in the triclinic space group P with two mol-ecules in the unit cell. The geometry around the central molybdenum is slightly distorted octa-hedral and the facial isomer is found exclusively. The packing within the crystal is stabilized by three-dimensional non-classical inter-molecular hydrogen-bonding contacts between individual methyl substituents of di-methyl sulfoxide and the oxygen atoms of either another di-methyl sulfoxide or a carbonyl ligand on adjacent complex mol-ecules. The observed bond lengths in the carbonyl ligands and between carbonyl carbon atoms and molybdenum are correlated to the observed FT-IR bands for the carbonyl stretches and compared to respective metrical parameters of related complexes.

SUBMITTER: Elvers BJ

PROVIDER: S-EPMC8100265 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal and mol-ecular structure of aflatrem.

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Fluorenonophane chloro-benzene solvate: mol-ecular and crystal structures.

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Crystal structure of a new mol-ecular salt: 4-amino-benzenaminium 5-carb-oxy-penta-noate.

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Crystal structure and mol-ecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine-methyl exchange rule.

Project description:Instances of crystal structures that remain isomorphous in spite of some minor changes in their respective mol-ecules, such as change in a substituent atom/group, can provide insights into the factors that govern crystal packing. In this context, an accurate description of the crystal structures of an isomorphous pair that differ from each other only by a chlorine-methyl substituent, viz. 5''-(2-chloro-benzyl-idene)-4'-(2-chloro-phen-yl)-1'-methyl-dispiro-[acenaphthene-1,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione, C34H28Cl2N2O2, (I), and its analogue 1'-methyl-5''-(2-methyl-benzyl-idene)-4'-(2-methyl-phen-yl)di-spiro-[acenaphthene-1,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione, C36H34N2O2, (II), is presented. While there are two C-H⋯O weak inter-molecular inter-actions present in both (I) and (II), the change of substituent from chlorine to methyl has given rise to an additional weak C-H⋯O inter-molecular inter-action that is relatively stronger than the other two. However, the presence of the stronger C-H⋯O inter-action in (II) has not disrupted the validity of the chloro-methyl exchange rule. Details of the crystal structures and Hirshfeld analyses of the two compounds are presented.

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Crystal and mol-ecular structures of two silver(I) amidinates, including an unexpected co-crystal with a lithium amidinate.

Project description:The silver(I) amidinates bis-[?-N1,N2-bis-(propan-2-yl)benzamidinato-?2N1:N2]disilver(I), [Ag2(C13H19N2)2] or [Ag{PhC(N i Pr)2}]2 (1), and bis-(?-N1,N2-di-cyclohexyl-3-cyclo-propyl-propynamidinato-?2N1:N2)disilver(I), [Ag2(C18H27N2)2] or [Ag{cyclo-C3H5-C?C-C(NCy)2}]2 (2a), exist as centrosymmetric dimers with a planar Ag2N4C2 ring and a common linear coordination of the metal atoms in the crystalline state. Moiety 2a forms a co-crystal with the related lithium amidinate, namely bis-(?-N1,N2-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-?2N1:N2)disilver(I) bis-(?-N1,N2-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-?3N1,N2:N1)bis-(tetra-hydro-furan-?O)lithium(I) toluene monosolvate, [Ag2(C18H27N2)2][Li2(C18H27N2)2(C4H8O)2]·C7H8 or [Ag{cyclo-C3H5-C?C-C(NCy)2}]2[Li{cyclo-C3H5-C?C-C(NCy)2}(THF)]2·C7H8, composed as 2a × 2b × toluene. The lithium moiety 2b features a typical ladder-type dimeric structure with a distorted tetra-hedral coordination of the metal atoms. In the silver(I) derivatives 1 and 2a, the amidinate ligand adopts a ?-?N:?N' coordination, while it is a ?-?N:?N:?N'-coordination in the case of lithium derivative 2b.

| S-EPMC5137609 | biostudies-literature

Crystal structure of (2R)-1-[(methyl-sulfon-yl)-oxy]propan-2-aminium chloride: a chiral mol-ecular salt.

Project description:In the title chiral mol-ecular salt, C4H12NO3S(+)·Cl(-), the cation is protonated at the N atom, producing [RNH3](+), where R is CH3SO2OCH2C(H)CH3. The N atom in the cation is sp (3)-hybridized. In the crystal, cations and anions are connected by strong N-H?Cl hydrogen bonds to generate edge-shared 12-membered rings of the form {?Cl?HNH}3. This pattern of hydrogen bonding gives rise to zigzag supra-molecular layers in the ab plane. The layers are connected into a three-dimensional architecture by C-H?O hydrogen bonds. The structure was refined as an inversion twin.

| S-EPMC4647372 | biostudies-literature

An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxyl-ate mol-ecular salts.

Project description:The crystal structures of seven ammonium carboxyl-ate salts are reported, namely (RS)-1-phenyl-ethan-1-aminium isonicotinate, C8H12N+·C6H4N1O2-, (I), (RS)-1-phenyl-ethan-1-aminium flurbiprofenate [or 2-(3-fluoro-4-phenyl-phen-yl)propano-ate], C8H12N+·C15H12FO2-, (II), (RS)-1-phenyl-ethan-1-aminium 2-chloro-4-nitro-benzoate, C8H12N+·C7H3ClNO4-, (III), (RS)-1-phenyl-ethan-1-aminium 4-iodo-benzoate, C8H12N+·C7H4IO2-, (IV), (S)-1-cyclo-hexyl-ethan-1-aminium 2-chloro-4-nitro-benzoate, C8H18N+·C7H3ClNO4-, (V), 2-(cyclo-hex-1-en-1-yl)ethan-1-aminium 4-bromo-benzoate, C8H16N+·C7H4BrO2-, (VI), and (S)-1-cyclo-hexyl-ethan-1-aminium 4-bromo-benzoate, C8H18N+·C7H4BrO2-, (VII). Salts (II) to (VII) feature three N+-H?O- hydrogen bonds, which form one-dimensional hydrogen-bonded ladders. Salts (II), (III), (IV), (V) and (VII) have a type II ladder system despite the presence of halogen bonding and other inter-molecular inter-actions, whereas (VI) has a type III ladder system. Salt (I) has a unique hydrogen-bonded system of ladders, featuring both N+-H?O- and N+-H?N hydrogen bonds owing to the presence of the pyridine functional group. The presence of an additional hydrogen-bond acceptor on the carboxyl-ate cation disrupts the formation of the ubiquitous type II and III ladder found predominately in ammonium carboxyl-ate salts. Halogen bonding, however, has no influence on their formation.

| S-EPMC5947467 | biostudies-literature