scholarly journals Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II) Complexes: Combined Hirshfeld, AIM, and NBO Analyses

Molecules ◽  
2016 ◽  
Vol 21 (12) ◽  
pp. 1669 ◽  
Author(s):  
Saied Soliman ◽  
Assem Barakat
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Aim And Nbo

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate

CrystEngComm ◽  
2007 ◽  
Vol 9 (7) ◽  
pp. 561-565 ◽  
Author(s):  
Mátyás Czugler ◽  
Tamás Körtvélyesi ◽  
László Fábián ◽  
Melinda Sipos ◽  
György Keglevich
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Oxide Hydrate

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Crystal structure of 2-methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. o3-o4 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Paulo R. Olivato ◽  
Henrique J. Traesel ◽  
Jéssica Valença ◽  
Daniel N. S. Rodrigues ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Compound C ◽  
Supramolecular Chains

In the title β-thiocarbonyl compound, C16H16O2S, the carbonyl and methoxy O atoms are approximately coplanar [O—C—C—O torsion angle = −18.2 (5)°] andsynto each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03 (16)°. In the crystal, supramolecular chains are formed along thecaxis mediated by C—H...O interactions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific intermolecular interactions between them.

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

scholarly journals Diphenyl[(phenylsulfanyl)methyl]-λ5-phosphanethione

2014 ◽  
Vol 70 (3) ◽  
pp. o374-o374
Author(s):  
Viktoria H. Gessner
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Subsequent Reaction ◽  
Bond Lengths ◽  
Compound C ◽  
Benzene Rings ◽  
Diphenyl Disulfide

The title compound, C19H17PS2, results from the direct deprotonation of diphenylmethylphosphine sulfide and subsequent reaction with diphenyl disulfide. The C—P and C—S bond lengths of 1.8242 (18) and 1.8009 (18) Å, respectively, of the central P—C—S linkage are comparable to those found in the sulfonyl analogue, but are considerably longer than those reported for the dimetallated sulfonyl compound. The dihedral angle between the benzene rings of the diphenylmethyl moiety is 69.46 (7)°. No distinct intermolecular interactions are present in the crystal structure.

Molekül- und Kristallstrukturen zweier einkerniger Ruthenium(II)-Komplexe mit dem starken π·Akzeptorliganden 2,2'-Azobis(pyridin) (abpy): [mer-Ru(abpy)3](PF6)2 und Ru(abpy)2Cl2 (ctc-Isomer) / Molecular and Crystal Structures of Two Mononuclear Ruthenium(II) Complexes with the Strongly π Accepting Ligand 2,2'-Azobis(pyridine) (abpy): [mer-Ru(abpy)3](PF6)2 and Ru(abpy)2Cl2 (ctc Isomer)

1995 ◽  
Vol 50 (1) ◽  
pp. 15-22 ◽  
Author(s):  
Jörg Fees ◽  
H.-D. Hausen ◽  
Wolfgang Kaim
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Chelate Compound ◽  
Steric Repulsion ◽  
Structural Reorganization ◽  
Nitrogen Donor ◽  
Molecular And Crystal Structures ◽  
Halide Ligands

Crystal structure analyses of the title complexes have been carried out in order to establish their molecular configurations. The tris(chelate) complex dication in (1)(PF6)2 exhibits a mer configuration of pyridine and azo nitrogen atoms in an approximately octahedral arrangement at the metal. The dichlororuthenium bis(chelate) compound 2 has the halide ligands and the coordinated azo nitrogen centers in an equatorial cis arrangement whereas two pyridyl groups (one of each abpy ligand) occupy the axial positions. The bond distances from the metal to the nitrogen donor centers are systematically smaller for the stronger π accepting azo functions than for the more basic but less π acidic pyridyl groups, a result which differs from that obtained for Mo(0) and Cu(I) complexes of abpy. All Ru—N distances are shorter in the neutral dichloro complex 2. The non-coordinated pyridyl rings of the potentially tetradentate abpy ligands are tilted into approximate s-cis/(NN-trans)/s-trans positions (dihedral angle ω ≈ 145°) as to minimize steric repulsion, however, they do not coordinate to the metal (dRu-N > 327 pm). While there are no significant intermolecular interactions, the observed conformation implies that considerable structural reorganization is necessary for the formation of oligonuclear complexes.

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