Alkyl-chain disorder in tetraisohexylammonium bromide

2012 ◽  
Vol 68 (4) ◽  
pp. o152-o155 ◽  
Author(s):  
Malcolm A. Kelland ◽  
Amber L. Thompson
Keyword(s):  
Crystal Structure ◽  
Crystal Growth ◽  
Alkyl Chain ◽  
Growth Inhibitor ◽  
Ammonium Cation ◽  
Asymmetric Unit ◽  
Bromide Anion ◽  
Alkyl Chains ◽  
Hydrate Crystal ◽  
Structure Ii Clathrate Hydrate

Tetraisohexylammonium bromide [systematic name: tetrakis(4-methylpentyl)azanium bromide], C24H52N+·Br−, is a powerful structure II clathrate hydrate crystal-growth inhibitor. The crystal structure, in the space groupP3221, contains one ammonium cation and one bromide anion in the asymmetric unit, both on general positions. At 100 K, the ammonium cation exhibits one ordered isohexyl chain and three disordered isohexyl chains. At 250 K, all four isohexyl chains are disordered. In an effort to reduce the disorder in the alkyl chains, the crystal was thermally cycled, but the disorder remained, indicating that it is dynamic in nature.

3-Ethylpentan-3-ol

2006 ◽  
Vol 62 (5) ◽  
pp. o2064-o2065 ◽  
Author(s):  
Andrew D. Bond
Keyword(s):  
Crystal Structure ◽  
Crystal Growth ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The crystal structure of the title compound, C7H16O, has been determined at 150 (2) K following in situ crystal growth from the liquid. The structure contains four independent molecules in the asymmetric unit, forming a fourfold cyclic arrangement via O—H...O hydrogen bonds.

scholarly journals Crystal structure of cis-(1,4,8,11-tetraazacyclotetradecane-κ4 N)bis(thiocyanato-κN)chromium(III) bromide from synchrotron X-ray diffraction data

2021 ◽  
Vol 77 (3) ◽  
pp. 222-225
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Complex Cation ◽  
Title Complex ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Bromide Anion ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The crystal structure of the title complex, cis-[Cr(NCS)2(cyclam)]Br (cyclam = 1,4,8,11-tetraazacyclotetradecane, C10H24N4), has been determined from synchrotron X-ray data. The asymmetric unit contains one [Cr(NCS)2(cyclam)]+ cation and one bromide anion. The CrIII ion of the complex cation is coordinated by the four N atoms of the cyclam ligand and by two N-coordinating NCS groups in a cis arrangement, displaying a distorted octahedral coordination sphere. The Cr—N(cyclam) bond lengths are in the range 2.075 (3) to 2.081 (3) Å while the average Cr—N(NCS) bond length is 1.996 (16) Å. The macrocyclic cyclam moiety adopts the most stable cis-V conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the cyclam N—H groups as donor groups, and the bromide anion and the S atom of one of the NCS ligands as acceptor groups.

scholarly journals Crystal structure of 11-[4-(hexyloxy)phenyl]-1,2,4-triazolo[4,3-a][1,10]phenanthroline

2015 ◽  
Vol 71 (7) ◽  
pp. o521-o522
Author(s):  
Jasmin Preis ◽  
Dieter Schollmeyer ◽  
Heiner Detert
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Alkyl Chains ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C25H24N4O, was prepared from 2-chlorophenanthroline and hexyloxyphenyltetrazole. The main difference between the two independent molecules (AandB) in the asymmetric unit is the orientation of the all-anti-configured hexyloxy chain: inAthe C—O—C—C torsion angle is 175.9 (2)° whereas it is −88.3 (3)° inB. The benzene substitution in the bay of the triazolophenanthroline results in a helical distorsion of the heterocyclic core, the dihedral angles between the mean planes formed by quinoline and benzotriazole ring systems are 13.73 (9) for moleculeAand 14.87 (8)° for B. The dihedral angles between the triazole ring and the attached benzene ring are 45.87 (15) inAand 53.93 (14)° inB. The angular annulation of four rings and the benzene substituent results in a helical distortion of the aromatic framework. The crystal is formed from layers composed of centrosymmetric pairs ofA2,B2molecules with interdigitating alkyl chains.

scholarly journals Crystal structure of benzyl(methyl)phenyl[(piperidin-1-ium-1-yl)methyl]silane bromide

2015 ◽  
Vol 71 (10) ◽  
pp. o759-o759
Author(s):  
Eva Rebecca Barth ◽  
Christopher Golz ◽  
Stephan G. Koller ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Ammonium Cation ◽  
Piperidine Ring ◽  
Tetrahedral Geometry ◽  
Bromide Anion ◽  
Compound C ◽  
Methyl Phenyl

The title compound, C20H29NSi+·Br−, contains a chiral silicon atom but crystallizes as a racemate. The C—Si—C bond angles in the range of 103.64 (8)–111.59 (9)° are usual for tetrahedral geometry. The piperidine ring shows a regular chair conformation with an equatorially positioned exocyclic N—C bond. In the crystal, there is a hydrogen bond between the ammonium cation and the bromide anion. The crystal packing shows the dominant intermolecular interaction to be the electrostatic attraction between the ammonium cation and the bromide anion.

scholarly journals Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide

IUCrData ◽  
2020 ◽  
Vol 5 (11) ◽  
Author(s):  
Václav Eigner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Asymmetric Unit ◽  
Methylene Carbon ◽  
Space Group ◽  
Bromide Anion ◽  
Dipole Interactions ◽  
Centrosymmetric Space Group ◽  
Ionic Nature

Herein we report the crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide, C12H13N2S+·Br−, which crystallizes in the monoclinic P21/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)methyl]isothiouronium cation and one bromide anion. The methylene carbon lies in plane of the naphthalene core. In comparison with reference structures, elongation of C—S bonds as well as tilting of the isothiouronium group is observed. Given the ionic nature of the compound, the structure is held by charge-assisted N—H...Br hydrogen bonds, with a noteworthy contribution of dipole–dipole interactions, which form bilayers in the structure. The bilayers are held by the weak London forces.

scholarly journals Crystal structure of bromidonitrosylbis(triphenylphosphane-κP)nickel(II)

2015 ◽  
Vol 71 (4) ◽  
pp. m87-m88
Author(s):  
Rose Hockley ◽  
Hira Irshad ◽  
Tippu S. Sheriff ◽  
Majid Motevalli ◽  
Sarantos Marinakis
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Coordination Geometry ◽  
Supramolecular Architecture ◽  
Tetrahedral Coordination ◽  
Asymmetric Unit ◽  
Bromide Anion ◽  
Independent Molecules

The asymmetric unit of the title complex, [NiBr(NO){P(C6H5)3}2], comprises two independent molecules each with a similar configuration. The NiIIcation is coordinated by one bromide anion, one nitrosyl anion and two triphenylphosphane molecules in a distorted BrNP2tetrahedral coordination geometry. The coordination of the nitrosyl group is non-linear, the Ni—N—O angles being 150.2 (5) and 151.2 (5)° in the two independent molecules. In the crystal, molecules are linked by weak C—H...Br hydrogen bonds and weak C—H...π interactions into a three-dimensional supramolecular architecture.

Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes

CrystEngComm ◽  
2014 ◽  
Vol 16 (43) ◽  
pp. 10139-10147 ◽  
Author(s):  
Kan Ueji ◽  
Shuhei Ichimura ◽  
Yoshinori Tamaki ◽  
Kazuo Miyamura
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Alkyl Chain ◽  
Structural Characteristics ◽  
Alkyl Chains ◽  
Squarylium Dyes

Single crystals of squarylium dyes with substituted alkyl chains were categorized into four types based on their structural characteristics.

scholarly journals 2-(Octadecylsulfanyl)-1,3-thiazole

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
Joseph E. Muller II ◽  
Laura R. Osborn ◽  
Joseph R. Traver ◽  
Patrick C. Hillesheim ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Alkyl Chain ◽  
Monoclinic Space Group ◽  
Orthorhombic Symmetry ◽  
Asymmetric Unit ◽  
Space Group ◽  
Alkyl Chains ◽  
Compound C

The title compound, C21H39NS2, crystallizes with two molecules in the asymmetric unit, both having a linear 18-carbon alkyl chain bound through a thioether group. No π–π stacking or hydrogen bonding is observed. The orientation of the alkyl chains facilitates intermolecular interactions between te chains. The structure is metrically orthorhombic but crystallizes in the monoclinic space group P21 and was found to be twinned by pseudomerohedry (emulating orthorhombic symmetry) and by inversion. The twin factions refined to 0.37 (4), 0.13 (4), 0.31 (5), and 0.19 (4).

scholarly journals Crystal structure of natural phaeosphaeride A

2015 ◽  
Vol 71 (8) ◽  
pp. o625-o626 ◽  
Author(s):  
Victoria V. Abzianidze ◽  
Ekaterina V. Poluektova ◽  
Ksenia P. Bolshakova ◽  
Taras L. Panikorovskii ◽  
Alexander S. Bogachenkov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Alkyl Chain ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Cyclic System ◽  
Compound C ◽  
Zigzag Pattern ◽  
Independent Molecules ◽  
Hydroxy Groups ◽  
Plane Form

The asymmetric unit of the title compound, C15H23NO5, contains two independent molecules. Phaeosphaeride A contains two primary sections, an alkyl chain consisting of five C atoms and a cyclic system consisting of fused five- and six-membered rings with attached substituents. In the crystal, the molecules form layered structures. Nearly planar sheets, parallel to the (001) plane, form bilayers of two-dimensional hydrogen-bonded networks with the hydroxy groups located on the interior of the bilayer sheets. The network is constructed primarily of four O—H...O hydrogen bonds, which form a zigzag pattern in the (001) plane. The butyl chains interdigitate with the butyl chains on adjacent sheets. The crystal was twinned by a twofold rotation about thecaxis, with refined major–minor occupancy fractions of 0.718 (6):0.282 (6).

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