scholarly journals Tris[N,N-bis(3,5-di-tert-butylbenzyl)dithiocarbamato-κ2 S,S′]-μ3-sulfido-tris-μ2-disulfido-triangulo-trimolybdenum(IV) iodide

IUCrData ◽  
2020 ◽  
Vol 5 (7) ◽  
Author(s):  
Yueli Chen ◽  
Bo Wang ◽  
Patricia Fontenot ◽  
James P. Donahue
Keyword(s):  
Title Compound ◽  
Hydrophobic Interactions ◽  
Van Der Waals ◽  
Rotational Axis ◽  
Space Group ◽  
Packing Arrangement ◽  
Axis Length ◽  
Van Der Waals Radii ◽  
Close Contacts

The title compound, [Mo3(C31H46NS2)3S7]I, crystallizes on a threefold rotational axis in P31c (space group No. 159). The [Mo3S7(S2CN(CH2C6H3-3,5- t Bu2)2)3]+ cations are arrayed in sheets in the ab plane with interligand hydrophobic interactions between tert-butyl groups guiding the packing arrangement. These cations form stacks parallel to the c axis with a separating distance of 10.9815 (6) Å (the c axis length) between the Mo3 centroids. On the underside of the cluster, opposite the μ3-S2− ligand, the iodide counteranion forms close contacts of 3.166 (2) Å with the sulfur atoms of the μ2-S2 2− ligands. These contacts are less than the sum of the van der Waals radii of the atoms (1.8 and 2.1 Å for S and I, respectively), thus indicating an appreciable degree of covalency to the [Mo3S7(S2CN(CH2C6H3-3,5- t Bu2)2)3]+...I− interactions.

scholarly journals Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. o354-o355
Author(s):  
Kasirajan Gayathri ◽  
Palathurai S. Mohan ◽  
Judith A. K. Howard ◽  
Hazel A. Sparkes
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Compound C ◽  
Van Der Waals Radii

In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011 Å). In the crystal, molecules are linked by C—H...Br interactions forming chains along [10-1]. The chains are linked by C—H...π and π–π interactions involving inversion-related pyridine rings [intercentroid distance = 3.608 (4) Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short interactions involving a Br...Cl contact of 3.4904 (18) Å and a Br...N contact of 3.187 (6) Å, both of which are significantly shorter than the sum of their van der Waals radii.

scholarly journals Crystal structure of catena-poly[[(μ-6-{[bis(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylato)copper(II)] perchlorate acetonitrile monosolvate]

2019 ◽  
Vol 75 (6) ◽  
pp. 789-793
Author(s):  
Giacomo Cioncoloni ◽  
Claire Wilson ◽  
Isolda Roger ◽  
Mark D. Symes
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Two Component ◽  
Packing Arrangement ◽  
Amine Ligand

The crystal structure of the title compound, {[Cu(C19H17N4O2)]ClO4·C2H3N} n , is reported and compared to similar structures in the literature. The compound crystallizes in the monoclinic space group P21. The unit cell contains one complex molecule in addition to perchlorate as the counter-ion and solvent (acetonitrile). The crystal packing evinces extended chains whereby the carboxylate moiety on the 6-carboxylato-2-(pyridylmethyl)bis(pyridin-2-ylmethyl)amine ligand bridges between two different copper centers in adjacent molecules. This packing arrangement for the title compound appears to be unique when compared to allied structures in the literature. The perchlorate anion showed signs of disorder and its oxygen atoms were modelled over two sets of partially occupied sites, the occupancy of which was competitively refined to 0.564 (12)/0.436 (12). The crystal studied was refined as a two-component inversion twin.

Close contacts and noncovalent interactions in crystals

2017 ◽  
Vol 203 ◽  
pp. 113-130 ◽  
Author(s):  
Jane S. Murray ◽  
Giuseppe Resnati ◽  
Peter Politzer
Keyword(s):  
Noncovalent Interactions ◽  
Van Der Waals ◽  
Crystal Lattices ◽  
Nonbonded Interactions ◽  
Van Der Waals Radii ◽  
Close Contacts

Close contacts, defined as interatomic separations less than the sum of the respective van der Waals radii, are commonly invoked to identify attractive nonbonded interactions in crystal lattices. While this is often effective, it can also be misleading because (a) there are significant uncertainties associated with van der Waals radii, and (b) it may not be valid to attribute the interactions solely to specific pairs of atoms. The interactions within crystal lattices are Coulombic, and the strongest positive and/or negative regions do not always correspond to the positions of atoms; they are sometimes located between atoms. Examples of both types are given and discussed, focusing in particular upon σ-hole interactions.

scholarly journals Redetermination of 2-methyl-4-nitropyridineN-oxide

2014 ◽  
Vol 70 (4) ◽  
pp. o426-o427
Author(s):  
Max Peukert ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Mirror Plane ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Planar Conformation

An improved crystal structure of the title compound, C6H6N2O3, is reported. The structure, previously solved [Liet al.(1987).Jiegou Huaxue (Chin. J. Struct. Chem.),6, 20–24] in the orthorhombic space groupPca21and refined toR= 0.067, has been solved in the orthorhombic space groupPbcmwith data of enhanced quality, giving an improved structure (R= 0.0485). The molecule adopts a planar conformation with all atoms lying on a mirror plane. The crystal structure is composed of molecular sheets extending parallel to theabplane and connectedviaC—H...O contacts involving ring H atoms and O atoms of theN-oxide and nitro groups, while van der Waals forces consolidate the stacking of the layers.

scholarly journals 1,1′-(Diphosphene-1,2-diyl)bis(2,2,6,6-tetramethylpiperidine)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Martha Höhne ◽  
Anke Spannenberg ◽  
Bernd H. Müller ◽  
Uwe Rosenthal
Keyword(s):  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Independent Molecules

The title compound, C18H36N2P2, crystallizes in the triclinic space groupP-1 with two independent molecules in the asymmetric unit. Both molecules adopt atransconfiguration of the tetramethylpiperidine units along the P=P axis. The crystal packing is stabilized only by van der Waals interactions.

Kubanartige Molybdän-Halogen-Schwefel-Clusterdithiophosphinate / Cubane Type Molybdenum-Halogen-Sulfur Clusterdithiophosphinates

1991 ◽  
Vol 46 (11) ◽  
pp. 1525-1531 ◽  
Author(s):  
Georg Borgs ◽  
Helmut Keck ◽  
Wilhelm Kuchen ◽  
Dietrich Mootz ◽  
René Wiskemann ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Alkyl Halides ◽  
Type Structure ◽  
Cluster Core ◽  
Covalent Character ◽  
Space Group ◽  
Spectroscopic Investigations ◽  
Orthorhombic Crystals ◽  
Van Der Waals Radii ◽  
Tetraalkylammonium Halides

Diamagnetic clusters [Mo3X-μ-(S2)3-μ3(S)(R2PS2)3] 2-4 (2: X = Cl; 3: X = Br; 4: X = I; 2-4: a: R = Et; b: R = Pr; c: R = Bu) are conveniently obtained by reaction of [Mo3S7(R2PS2)3]+(R2PS2)- 1 either with alkyl halides RX or with tetraalkylammonium halides R4NX. Between halogen X and one of the S atoms of each disulfido bridge there exist bonds which seem to be mainly of covalent character. Thus X is incorporated into the cluster core leading to a cubane type structure. [Mo3ClS7(Et2PS2)3] forms orthorhombic crystals with space group Pnma, Z = 4, a = 1931.9(7), b = 1551.2(6), c = 1286.5(4) pm. Isostructural substructures of 3b, 4a and 4b (space group P21) were also studied. All these cluster molecules reveal similar core geometries with distances S—Cl 239.4(4), S—Br 305(1) and S—I 322.5(3) pm much less than the sum of the van der Waals radii. The results of structural and spectroscopic investigations are discussed.

scholarly journals Crystal Structure of 4-Hydroxy-2-Methyl-5H-Naphtho[1′,2′:5,6]Pyrano [4,3-b]Pyridin-5-One: A New Heterohelicene

2005 ◽  
Vol 2005 (2) ◽  
pp. 86-87 ◽  
Author(s):  
Viktor Kettmann ◽  
Jan Světlík
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Steric Strain ◽  
X Ray ◽  
Bonding Parameters ◽  
Helical Twist ◽  
Van Der Waals Radii

X-ray analysis of the title compound reveals that the molecule relieves steric strain in the fjord region by small adjustments of some bonding parameters rather than any remarkable helical twist. The results show that a (C–)H···N contact shorter than the van der Waals radii of the H and N atoms is an energetically favourable interaction.

scholarly journals Crystal structure of 3-chloro-1-methyl-5-nitro-1H-indazole

2015 ◽  
Vol 71 (11) ◽  
pp. o834-o835
Author(s):  
Assoman Kouakou ◽  
El Mostapha Rakib ◽  
Mohamed Chigr ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Chlorine Atom ◽  
Title Compound ◽  
Close Contact ◽  
Van Der Waals ◽  
Methyl Groups ◽  
Compound C ◽  
The Mean ◽  
Van Der Waals Radii

The molecule of the title compound, C8H6ClN3O2, is built up from fused five- and six-membered rings connected to a chlorine atom and to nitro and methyl groups. The indazole system is essentially planar with the largest deviation from the mean plane being 0.007 (2) Å. No classical hydrogen bonds are observed in the structure. Two molecules form a dimer organised by a symmetry centreviaa close contact between a nitro-O atom and the chlorine atom [at 3.066 (2) Å this is shorter than the sum of their van der Waals radii].

scholarly journals Crystal structure of di-μ-iodido-bis[(dimethyl sulfoxide-κO)(triphenylphosphane-κP)copper(I)]

2014 ◽  
Vol 70 (12) ◽  
pp. 547-549
Author(s):  
Rodolphe Kinghat ◽  
Michael Knorr ◽  
Yoann Rousselin ◽  
Marek M. Kubicki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Title Compound ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Hydrogen Bonding Interactions ◽  
Van Der Waals Radii

The centrosymmetric dinuclear title compound, [Cu2I2(C2H6OS)2(C18H15P)2], represents the first example of a CuI complex ligated by anO-bound dimethyl sulfoxide ligand. In the crystal, the two tetrahedrally coordinated CuIatoms are bridged by two μ2-iodido ligands in an almost symmetrical rhomboid geometry. The loose Cu...Cu contact of 2.9874 (8) Å is longer than the sum of the van der Waals radii of two Cu atoms (2.8 Å), excluding a significant cupriophilic interaction in the actual dimer. C—H...O and C—H...I hydrogen bonding interactions as well as C—H...π(aryl) interactions stabilize the three-dimensional supramolecular network.

scholarly journals Crystal structure of 2,3-dimethylmaleic anhydride: continuous chains of electrostatic attraction

2015 ◽  
Vol 71 (8) ◽  
pp. 950-955
Author(s):  
Ren A. Wiscons ◽  
Matthias Zeller ◽  
Jesse L. C. Rowsell
Keyword(s):  
Crystal Structure ◽  
Maleic Anhydride ◽  
Computational Modeling ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Close Contact ◽  
Dimethylmaleic Anhydride ◽  
Intermolecular Distances ◽  
Van Der Waals Radii ◽  
Close Contacts

In the crystal structure of 2,3-dimethylmaleic anhydride, C6H6O3, the closest non-bonding intermolecular distances, between the carbonyl C and O atoms of neighboring molecules, were measured as 2.9054 (11) and 3.0509 (11) Å, which are well below the sum of the van der Waals radii for these atoms. These close contacts, as well as packing motifs similar to that of the title compound, were also found in the crystal structure of maleic anhydride itself and other 2,3-disubstituted maleic anhydrides. Computational modeling suggests that this close contact is caused by strong electrostatic interactions between the carbonyl C and O atoms.

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