Preparation and characterization of functional disilaalkanes: Supramolecular motifs in the crystal structures of [R=Me, R′=Cl; R=R′=Ph] mediated by C–H⋯Cl and/or C–H⋯π interactions

Polyhedron ◽  
2006 ◽  
Vol 25 (10) ◽  
pp. 2183-2189 ◽  
Author(s):  
Ravi Shankar ◽  
Arti Joshi ◽  
Shailesh Upreti
Keyword(s):  
Crystal Structures ◽  
Π Interactions ◽  
Supramolecular Motifs

Similarities and differences in the crystal packing of halogen-substituted indole derivatives

2018 ◽  
Vol 74 (4) ◽  
pp. 376-384 ◽  
Author(s):  
Rahul Shukla ◽  
Paramveer Singh ◽  
Piyush Panini ◽  
Deepak Chopra
Keyword(s):  
Quantum Theory ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Topological Analysis ◽  
Indole Derivatives ◽  
Π Interactions ◽  
Supramolecular Motifs ◽  
Exchange Repulsion ◽  
Similarities And Differences

The role of different intermolecular interactions in the crystal structures of halogen-substituted indoles which are fused with six-membered or seven-membered cyclic rings is investigated here. Several crystal structures show isostructural characteristics due to the presence of similar supramolecular motifs. In the absence of any strong hydrogen bonds, the molecular packing of reported structures is primarily stabilized by the presence of non-classical N—H...π and C—H...π interactions in addition to C—H...X (X = F/Cl/Br) interactions. The nature and energetics of primary and secondary dimeric motifs are partitioned into the electrostatics, polarization, dispersion and exchange–repulsion components using the PIXEL method. Short and directional N—H...π interactions are further explored by a topological analysis of the electron density based on quantum theory of atoms in molecules.

scholarly journals Crystal structures of two new six-coordinate iron(III) complexes with 1,2-bis(diphenylphosphane) ligands

2018 ◽  
Vol 74 (6) ◽  
pp. 803-807
Author(s):  
Derek L. McNeil ◽  
Daihlia J. Beckford ◽  
Jared L. Kneebone ◽  
Stephanie H. Carpenter ◽  
William W. Brennessel ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Structural Characterization ◽  
Molecular Structures ◽  
Mass Ratio ◽  
Triclinic Space Group ◽  
Space Group ◽  
Ionic Complexes ◽  
Π Interactions ◽  
Centrosymmetric Space Group

Structural characterization of the ionic complexes [FeCl2(C26H22P2)2][FeCl4]·0.59CH2Cl2 or [(dppen)2FeCl2][FeCl4]·0.59CH2Cl2 (dppen = cis-1,2-bis(diphenylphosphane)ethylene, P2C26H22) and [FeCl2(C30H24P2)2][FeCl4]·CH2Cl2 or [(dpbz)2FeCl2][FeCl4]·CH2Cl2 (dpbz = 1,2-bis(diphenylphosphane)benzene, P2C30H24) demonstrates trans coordination of two bidentate phosphane ligands (bisphosphanes) to a single iron(III) center, resulting in six-coordinate cationic complexes that are balanced in charge by tetrachloridoferrate(III) monoanions. The trans bisphosphane coordination is consistent will all previously reported molecular structures of six coordinate iron(III) complex cations with a (PP)2 X 2 (X = halido) donor set. The complex with dppen crystallizes in the centrosymmetric space group C2/c as a partial-occupancy [0.592 (4)] dichloromethane solvate, while the dpbz-ligated complex crystallizes in the triclinic space group P1 as a full dichloromethane monosolvate. Furthermore, the crystal studied of [(dpbz)2FeCl2][FeCl4]·CH2Cl2 was an inversion twin, whose component mass ratio refined to 0.76 (3):0.24 (3). Beyond a few very weak C—H...Cl and C—H...π interactions, there are no significant supramolecular features in either structure.

scholarly journals Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π–π interactions, solubility and disorder and no halogen bonding observed

2016 ◽  
Vol 72 (7) ◽  
pp. 988-994 ◽  
Author(s):  
Benoît H. Lessard ◽  
Alan J. Lough ◽  
Timothy P. Bender
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Halogen Bonding ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Silicon Phthalocyanines ◽  
Solution Processable

We report the syntheses and characterization of three solution-processable phenoxy silicon phthalocyanines (SiPcs), namely bis(3-methylphenoxy)(phthalocyanine)silicon [(3MP)2-SiPc], C46H30N8O2Si, bis(2-sec-butylphenoxy)(phthalocyanine)silicon [(2secBP)2-SiPc], C44H24I2N8O2Si, and bis(3-iodophenoxy)(phthalocyanine)silicon [(3IP)2-SiPc], C52H42N8O2Si. Crystals grown of these compounds were characterized by single-crystal X-ray diffraction and the π–π interactions between the aromatic SiPc cores were studied. It was determined that (3MP)2-SiPc has similar interactions to previously reported bis(3,4,5-trifluorophenoxy)silicon phthalocyanines [(345 F)2-SiPc] with significant π–π interactions between the SiPc groups. (3IP)2-SiPc and (2secBP)2-SiPc both experienced a parallel stacking of two of the peripheral aromatic groups. In all three cases, the solubility of these molecules was increased by the addition of phenoxy groups while maintaining π–π interactions between the aromatic SiPc groups. The solubility of (2secBP)2-SiPc was significantly higher than other bis-phenoxy-SiPcs and this was exemplified by the higher observed disorder within the crystal structure.

Distorted chiolite crystal structures of α-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction

2003 ◽  
Vol 18 (2) ◽  
pp. 128-134 ◽  
Author(s):  
A. Le Bail ◽  
A.-M. Mercier
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Room Temperature ◽  
Rietveld Refinements ◽  
Space Group ◽  
X Ray ◽  
Precise Characterization

The crystal structures of the chiolite-related room temperature phases α-Na5M3F14 (MIII=Cr,Fe,Ga) are determined. For all of them, the space group is P21/n, Z=2; a=10.5096(3) Å, b=7.2253(2) Å, c=7.2713(2) Å, β=90.6753(7)° (M=Cr); a=10.4342(7) Å, b=7.3418(6) Å, c=7.4023(6) Å, β=90.799(5)° (M=Fe), and a=10.4052(1) Å, b=7.2251(1) Å, c=7.2689(1), β=90.6640(4)° (M=Ga). Rietveld refinements produce final RF factors 0.036, 0.033, and 0.035, and RWP factors, 0.125, 0.116, and 0.096, for MIII=Cr, Fe, and Ga, respectively. The MF6 polyhedra in the defective isolated perovskite-like layers deviate very few from perfect octahedra. Subtle octahedra tiltings lead to the symmetry decrease from the P4/mnc space group adopted by the Na5Al3F14 chiolite aristotype to the P21/n space group adopted by the title series. Facile twinning precluded till now the precise characterization of these compounds.

Synthesis of phenyl substituted bisphosphonates and crystal structures and characterization of Cd complexes of (dichloromethylene)bisphosphonic acid phenyl and alkyl ester derivatives

CrystEngComm ◽  
2009 ◽  
Vol 11 (11) ◽  
pp. 2431 ◽  
Author(s):  
Jonna Jokiniemi ◽  
Jouko Vepsäläinen ◽  
Harri Nätkinniemi ◽  
Sirpa Peräniemi ◽  
Markku Ahlgrén
Keyword(s):  
Crystal Structures ◽  
Alkyl Ester ◽  
Bisphosphonic Acid

Syntheses, crystal structures, and characterization of As(III) and As(V) thioarsenates, [Mn2(phen)(AsIII2S5)]n and [Mn3(phen)3(AsvS4)2]n·nH2O

2009 ◽  
Vol 182 (4) ◽  
pp. 913-919 ◽  
Author(s):  
Xin Wang ◽  
Tian-Lu Sheng ◽  
Sheng-Min Hu ◽  
Rui-Biao Fu ◽  
Jian-Shan Chen ◽  
...  
Keyword(s):  
Crystal Structures

scholarly journals Crystal structures of three newN-halomethylated quaternary ammonium salts

2015 ◽  
Vol 71 (10) ◽  
pp. 1230-1235
Author(s):  
Carolina Múnera-Orozco ◽  
Rogelio Ocampo-Cardona ◽  
David L. Cedeño ◽  
Rubén A. Toscano ◽  
Luz Amalia Ríos-Vásquez
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Quaternary Ammonium ◽  
Quaternary Ammonium Salts ◽  
Ammonium Salts ◽  
Compound I ◽  
Nlo Properties ◽  
Π Interactions

In the crystals of the titleN-halomethylated quaternary ammonium salts, C19H23IN+·I−, (I) [systematic name:N-(4,4-diphenylbut-3-en-1-yl)-N-iodomethyl-N,N-dimethylammonium iodide], C20H25IN+·I−, (II) [systematic name:N-(5,5-diphenylpent-4-en-1-yl)-N-iodomethyl-N,N-dimethylammonium iodide], and C21H27IN+·I−, (III) [systematic name:N-(6,6-diphenylhex-5-en-1-yl)-N-iodomethyl-N,N-dimethylammonium iodide], there are short I...I−interactions of 3.564 (4), 3.506 (1) and 3.557 (1) Å for compounds (I), (II) and (III), respectively. Compound (I) crystallizes in the Sohncke groupP21as an `enantiopure' compound and is therefore a potential material for NLO properties. In the crystal of compound (I), molecules are linked by C—H...I−and C—H...π interactions which, together with the I...I−interactions, lead to the formation of ribbons along [100]. In (II), there are only C—H...I−interactions which, together with the I...I−interactions, lead to the formation of helices along [010]. In (III), apart from the I...I−interactions, there are no significant intermolecular interactions present.

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