Aluminium(III) amidinates formed from reactions of `AlCl' with lithium amidinates

2013 ◽  
Vol 69 (10) ◽  
pp. 1120-1123 ◽  
Author(s):  
Dennis H. Mayo ◽  
Yang Peng ◽  
Peter Zavalij ◽  
Kit H. Bowen ◽  
Bryan W. Eichhorn
Keyword(s):  
Molecular Structure ◽  
Rotation Axis ◽  
Asymmetric Unit ◽  
Homoleptic Complex ◽  
Independent Molecules ◽  
Cl Atoms ◽  
Heteroleptic Complex

The disproportionation of AlCl(THF)n(THF is tetrahydrofuran) in the presence of lithium amidinate species gives aluminium(III) amidinate complexes with partial or full chloride substitution. Three aluminium amidinate complexes formed during the reaction between aluminium monochloride and lithium amidinates are presented. The homoleptic complex tris(N,N′-diisopropylbenzimidamido)aluminium(III), [Al(C13H19N2)3] or Al{PhC[N(i-Pr)]2}3, (I), crystallizes from the same solution as the heteroleptic complex chloridobis(N,N′-diisopropylbenzimidamido)aluminium(III), [Al(C13H19N2)2Cl] or Al{PhC[N(i-Pr)]2}2Cl, (II). Both have two crystallographically independent molecules per asymmetric unit (Z′ = 2) and (I) shows disorder in four of its N(i-Pr) groups. Changing the ligand substituent to the bulkier cyclohexyl allows the isolation of the partial THF solvate chloridobis(N,N′-dicyclohexylbenzimidamido)aluminium(III) tetrahydrofuran 0.675-solvate, [Al(C19H27N2)2Cl]·0.675C4H8O or Al[PhC(NCy)2]2Cl·0.675THF, (III). Despite having a twofold rotation axis running through its Al and Cl atoms, (III) has a similar molecular structure to that of (II).

scholarly journals Crystal structures of three indole derivatives: 3-ethnyl-2-methyl-1-phenylsulfonyl-1H-indole, 4-phenylsulfonyl-3H,4H-cyclopenta[b]indol-1(2H)-one and 1-{2-[(E)-2-(5-chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1H-indol-3-yl}ethan-1-one chloroform monosolvate

2015 ◽  
Vol 71 (9) ◽  
pp. 1036-1041
Author(s):  
S. Gopinath ◽  
K. Sethusankar ◽  
Bose Muthu Ramalingam ◽  
Arasambattu K. Mohanakrishnan
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angles ◽  
Indole Derivatives ◽  
Indole Ring ◽  
Asymmetric Unit ◽  
Ring Systems ◽  
Benzene Rings ◽  
Independent Molecules

The title compounds, C17H13NO2S, (I), C17H13NO3S, (II), and C24H17ClN2O5S·CHCl3, (III), are indole derivatives. Compounds (I) and (II) crystalize with two independent molecules in the asymmetric unit. The indole ring systems in all three structures deviate only slightly from planarity, with dihedral angles between the planes of the pyrrole and benzene rings spanning the tight range 0.20 (9)–1.65 (9)°. These indole ring systems, in turn, are almost orthogonal to the phenylsulfonyl rings [range of dihedral angles between mean planes = 77.21 (8)–89.26 (8)°]. In the three compounds, the molecular structure is stabilized by intramolecular C—H...O hydrogen bonds, generatingS(6) ring motifs with the sulfone O atom. In compounds (I) and (II), the two independent molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, while in compound (III), the molecules are linked by C—H...O hydrogen bonds, generatingR22(22) inversion dimers.

scholarly journals Metallorganische Verbindungen der Lanthanoide, 41 [1]. Die Kristall-und Molekülstruktur von (C5Me5)2HoCl(THF) / Organometallic Compounds of the Lanthanides, 41 [1]. The Crystal and Molecular Structure of (C5Me5)2HoCl(THF)

1988 ◽  
Vol 43 (3) ◽  
pp. 323-327 ◽  
Author(s):  
H. Schumann ◽  
J. Loebel ◽  
D. van der Helm ◽  
M. B. Hossain
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Organometallic Compounds ◽  
Asymmetric Unit ◽  
Space Group ◽  
X Ray ◽  
Independent Molecules

The title compound (1) is obtained as brownish crystals by reaction of HOCl3 with NaC5Me5 in tetrahydrofuran. The structure of 1, which has two slightly different independent molecules per asymmetric unit, has been elucidated by X-ray analysis. The crystals are triclinic with a = 1686.2(8) pm, b = 1816(1) pm, c = 846.5(4) pm, α = 92.02(7)°, β = 92.47(9)°, γ = 63.21(5)°, space group P1̄, D(calcd) = 1.560 g/cm3, and R = 0.0286, for 6219 observed reflections with I > 3σ(I).

Cooperative Effects in Aminothiols: Acid-Base Equilibria and the Molecular Structure of 2-(N, N-Dimethylaminomethyl)thiophenol

2008 ◽  
Vol 63 (10) ◽  
pp. 1199-1203
Author(s):  
Holger Fleischer ◽  
Dieter Schollmeyer
Keyword(s):  
Molecular Structure ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Solid State ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
Asymmetric Unit ◽  
Acid Base ◽  
Cooperative Effects ◽  
Independent Molecules

Abstract2-(N,N-Dimethylaminomethyl)thiophenol, (1, HL), is present as a non-zwitterionic aminothiol in the solid state, exhibiting an intramolecular S-H···N hydrogen bond. The S···N distances of the two independent molecules in the asymmetric unit are 2.929(10) and 3.050(10) Å. This structural feature is also present in an ab initio (MP2/6-31G*) optimized molecular structure. The investigation of the hydrogen bond by ab initio methods supports an n(N)-σ *(S-H) interaction as the reason for this bond type. On the basis of data from potentiometric acid-base titrations of a 0.01 M aqueous solution of [H2L]Cl with a 0.1 M aqueous solution of sodium hydroxide, values of 4.09±0.01 and 11.50±0.01 were obtained for pKa1 and pKa2 of [H2L]+. pKa1 is much smaller than pKa of thiophenol while pKa2 is bigger than pKa of benzyldimethylamine. The increased difference between pKa1 and pKa2 is attributed to the stabilization of HL by the intramolecular S-H···N hydrogen bond.

scholarly journals N-(4-Bromophenyl)methoxycarbothioamide

Molbank ◽  
10.3390/m1012 ◽  
2018 ◽  
Vol 2018 (3) ◽  
pp. M1012
Author(s):  
Chien Yeo ◽  
Edward Tiekink
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Halogen Bonding ◽  
Asymmetric Unit ◽  
Weak Intermolecular Interactions ◽  
Independent Molecules

The synthesis, spectroscopic and crystallographic characterisation of the title compound, O-methyl-N-4-bromophenyl thiocarbamate, MeOC(=S)N(H)PhBr-4 (1), are described. Spectroscopy confirmed the formation of the compound and the molecular structure was determined crystallographically. Two independent but chemically similar molecules comprise the asymmetric unit of 1. The C‒S and C‒N bond lengths confirm the presence of the thioamide tautomer. The thione-S and amide-N‒H atoms are syn, enabling the formation of amide-N‒H…S(thione) hydrogen bonds between the two independent molecules that generates a two-molecule aggregate via an eight-membered {…HNCS}2 synthon. The aggregates are connected into a three-dimensional architecture via weak intermolecular interactions, including Br…π(4-bromophenyl), S…π(4-bromophenyl), and weak Br…S halogen bonding contacts. The overall molecular conformation, thioamide tautomer, and the presence of amide-N‒H…S(thione) hydrogen bonding in the crystal conform with expectation for this class of compound.

scholarly journals Tetrakis(dicyclohexylamido)zirconium(IV)

IUCrData ◽  
2020 ◽  
Vol 5 (9) ◽  
Author(s):  
Nils Frerichs ◽  
Marc Schmidtmann ◽  
Rüdiger Beckhaus
Keyword(s):  
Title Compound ◽  
Rotation Axis ◽  
The Other ◽  
Tetrahedral Coordination ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Independent Molecules ◽  
Distorted Tetrahedral Coordination

The reaction of ZrCl4 with three equivalents of LiNCy2 (Cy is cyclohexyl) resulted in the formation of tris(dicyclohexylamido)zirconium chloride and the title compound, [Zr(C12H22N)4]. The latter is isotypic with its cerium(IV) analogue and crystallizes with three independent molecules in the asymmetric unit. One molecule is located about a twofold rotation axis, and the other two on fourfold inversion axes. In each molecule, the ZrIV atom has a distorted tetrahedral coordination environment. The crystal under investigation was twinned by inversion in a 1:1 ratio.

(4-Pyridyl)methyl N-phenylthiocarbamate

2006 ◽  
Vol 62 (7) ◽  
pp. o2852-o2853 ◽  
Author(s):  
Hai-Lian Xiao ◽  
Ke-Fei Wang ◽  
Fang-Fang Jian
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Intermolecular Hydrogen Bond ◽  
Phenyl Isothiocyanate ◽  
Dioxane Solution ◽  
Asymmetric Unit ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Independent Molecules

The title compound, C13H12N2OS, was prepared by the reaction of (4-pyridyl)methanol with phenyl isothiocyanate and NaOH in a 1,4-dioxane solution. The asymmetric unit contains two independent molecules. The molecular structure and packing are stabilized by N—H...N intermolecular hydrogen-bond interactions and C—H...π interactions.

scholarly journals Crystal structure ofcatena-poly[1,3-dibenzylbenzimidazolium [[chloridomercurate(II)]-di-μ-chlorido]]

2015 ◽  
Vol 71 (12) ◽  
pp. m255-m256
Author(s):  
Mehdi Bouchouit ◽  
Abdelmalek Bouraiou ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Ali Belfaitah ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Rotation Axis ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Rotation Symmetry ◽  
Coordination Environment ◽  
Compound C ◽  
Benzene Rings ◽  
Cl Atoms

The asymmetric unit of the polymeric title compound, {(C21H19N2)[HgCl3]}n, comprises one-half of the cationic molecule, the other half being generated by application of twofold rotation symmetry, one Hg and two Cl atoms. The HgIIatom, lying on a twofold rotation axis, exhibits a distorted triangular coordination environment and is surrounded by three Cl atoms with Hg—Cl distances in the range 2.359 (2)–2.4754 (13) Å. Two additional longer distances [Hg...Cl = 3.104 (14) Å] lead to the formation of polymeric [HgCl1/1Cl4/2]−chains extending along [001]. The crystal packing can be described by cationic layers alternating parallel to (-110) with the anionic chains located between the layers. The packing is consolidated by π–π stacking interactions between the benzene rings of the central benzimidazole entities, with centroid-to-centroid distances of 3.643 (3) Å.

scholarly journals Crystal structure of 3-[(E)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea

2016 ◽  
Vol 72 (5) ◽  
pp. 608-611
Author(s):  
Rajeswari Gangadharan ◽  
Mathiyan Muralisankar ◽  
Anandaram Sreekanth ◽  
Abdullakutty Anees Rahman ◽  
K. Sethusankar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

In the asymmetric unit of the title compound, C16H17N3O2S, there are two independent molecules (AandB), which show anEconformation with respect to the C=N bond. An intramolecular O—H...N hydrogen bond with anS(6) motif stabilizes the molecular structure. The terminal phenyl and benzene rings are almost orthogonal to each other, the dihedral angle being 87.47 (13)° for moleculeAand 89.86 (17)° for moleculeB. In the crystal, weak bifurcated N—H...(O,O) hydrogen bonds link the two independent molecules, forming a supramolecular chain with aC21(14)[R21(5)] motif along thebaxis. A weak C—H...O interaction is also observed in the chain.

Crystal and molecular structure of phenylboronic acid, C6H5B(OH)2

1977 ◽  
Vol 55 (17) ◽  
pp. 3071-3075 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Phenylboronic Acid ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
Full Matrix ◽  
Dimeric Unit ◽  
Infinite Array ◽  
The Mean ◽  
Independent Molecules

Crystals of phenylboronic acid are orthorhombic, a = 17.9049(7), b = 115.3264(5), c = 9.8113(2) Å, Z = 16, space group Iba2. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.031 and Rw of 0.041 for 1409 reflections with I ≥ 3σ(I). The asymmetric unit consists of two independent molecules linked by a pair of O—H … O hydrogen bonds. Each dimeric unit is also hydrogen bonded to four other such units (at [Formula: see text]) to form an infinite array of layers which stack along the c axis. Mean bond lengths corrected for libration (rms deviations from the mean in parentheses) are: O—B, 1.371(7), B—C, 1.565(3), and C—C(phenyl), 1.394(11) Å.

scholarly journals Crystal structure of (1S,3R,8R,10S)-2,2-dichloro-10-hydroxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecan-9-one

2016 ◽  
Vol 72 (5) ◽  
pp. 709-711
Author(s):  
Ahmed Benzalim ◽  
Aziz Auhmani ◽  
My Youssef Ait Itto ◽  
Jean-Claude Daran ◽  
Auhmani Abdelwahed
Keyword(s):  
Crystal Structure ◽  
Cyclopropane Ring ◽  
Resonant Scattering ◽  
Asymmetric Unit ◽  
Alcohol Group ◽  
Bond Forming ◽  
Compound C ◽  
Independent Molecules ◽  
Cl Atoms ◽  
Ring Motif

The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent molecules (AandB) which are built from three fused rings,viz.a seven-membered heptane ring, a six-membered cyclohexyl ring bearing a ketone and an alcohol group, and a cyclopropane ring bearing two Cl atoms. In the crystal, the two molecules are linkedviatwo O—H...O hydrogen bonds, forming anA–Bdimer with anR22(10) ring motif. TheAmolecules of these dimers are linkedviaa C—H...O hydrogen bond, forming chains propagating along thea-axis direction. Both molecules have the same absolute configuration,i.e.1S,3R,8R,10S, which is based on the synthetic pathway and further confirmed by resonant scattering [Flack parameter = 0.03 (5)].

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