Organometalloidal Compounds with o-Phenylene Substituents, VII [1] Crystal and Molecular Structure of 10,15-Dihydro-5H-5,10,15-trioxa-tribenzo [a,d,g] cyclononene (Trimeric o-Phenylene Oxide) and its Implications Concerning Preferred Conformations of Compounds (Arylene)3X3

1981 ◽  
Vol 36 (12) ◽  
pp. 1526-1531 ◽  
Author(s):  
Klaus von Deuten ◽  
Günter Klar
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal And Molecular Structure ◽  
The Other ◽  
Bond Lengths ◽  
Π Interactions ◽  
Phenylene Oxide ◽  
Steric Factors ◽  
Oxygen Atoms

The title compound crystallizes with an orthorhombic P cell, a = 893.5(1), b = 949.2(2), c = 1520.6(3) pm; Z = 4, space group Pnab. Its molecular conformation has crystallographic C2-symmetry with one phenylene ring in the plane of the three oxygen atoms, the other rings extending almost perpendicularly above and below this plane. The two kinds of oxygen atoms in the molecule show characteristic differences with respect to CO bond lengths and COC bond angles; only the oxygen lying on the C2-axis (joining the "perpendicular" rings) exhibits π-interactions with its phenylene rings. The influence of electronic and steric factors on the preferred conformation of the class of compounds (arylene)3X3 is pointed out.

Crystal and molecular structure of di-o-anisylketone

1985 ◽  
Vol 63 (12) ◽  
pp. 3374-3377 ◽  
Author(s):  
C. Faerman ◽  
S. C. Nyburg ◽  
G. Punte ◽  
B. E. Rivero ◽  
A. A. Vitale ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Twist Conformation ◽  
Oxygen Atoms

The crystal and molecular structure of the title compound, C15H14O3, is described. Crystals are monoclinic, space group P21/n, a = 9.893(5), b = 10.719(5), c = 12.136(3) Å, β = 90.56(3)°. The molecule has a twist conformation and interactions between oxygen atoms of the methoxyl groups are thought to play some part in this.

(3-Acetylpyridine-κN)chlorobis(triphenylphosphine-κP)copper(I): a suitable candidate for absolute asymmetric synthesis?

2006 ◽  
Vol 62 (7) ◽  
pp. m1569-m1571
Author(s):  
Anders Lennartson ◽  
Kent Salo ◽  
Mikael Håkansson
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Nucleophilic Attack ◽  
Suitable Candidate ◽  
Π Interactions ◽  
Crystallization Conditions ◽  
Chiral Crystals ◽  
Triphenylphosphine Ligand

It was found that 3-acetylpyridine is capable of displacing triphenylphosphine from [CuCl(PPh3)3], forming the title compound, [CuCl(C7H7NO)(C18H15P)2]. The two triphenylphosphine ligands possess the same sense of chirality, and the molecules are therefore conformationally chiral. The compound was found to crystallize as a racemate (centrosymmetric space group) under the crystallization conditions employed. The molecular structure shows that the carbonyl C atom is blocked at one side by a triphenylphosphine ligand, while the other face is open for nucleophilic attack. Obtaining chiral crystals of the title compound is thus a future objective. In the crystal structure, C—H...O(=C)-bonded dimers are formed, which are further stabilized by π–π interactions. The dimers form infinite chains through weak C—H...π interactions.

Crystal and Molecular Structure of 3-Iodo-2-propynyl-N-butylcarbamate

1997 ◽  
Vol 52 (2) ◽  
pp. 256-258 ◽  
Author(s):  
Evgeni V. Avtomonov ◽  
Rainer Grüning ◽  
Jörg Lorberth
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network ◽  
Carbamate Group ◽  
Oxygen Atoms

Abstract The crystal structure of the title compound has been determined by X-ray diffraction methods. Due to the Lewis acidic character of the iodine substituent a “zig-zag” chain is formed via intermolecular interactions (2.933(4) A) between iodine and oxygen atoms of theocarbamate moiety. A three-dimensional network is formed through hydrogen-bridging (2.04 A) between NH-groups and the oxygen atoms of the neighbouring carbamate group of the next molecule.

Crystal and Molecular Structure of 1,11-bis(Tropolone)-3,6,9-trioxaundecane · RbI

1980 ◽  
Vol 35 (12) ◽  
pp. 1533-1537 ◽  
Author(s):  
K. K. Chacko ◽  
W. Saenger
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Type Structure ◽  
The Other ◽  
Space Group ◽  
X Ray ◽  
Circular Structure ◽  
Cell Dimensions ◽  
Oxygen Atoms

Abstract The complex between the polyether ligand 1,11-bis(tropolone)-3,6,9-trioxaundecane and RbI crystallizes in space group P21/c with cell dimensions a = 11.383(4), b = 14.493(5), c = 16.122(6) Å and β = 111.02(5)° with Z = 4. The structure was solved on the basis of 3734 X-ray reflections measured on a diffractometer with CuKα-radiation and refined to an R of 0.101. The polyether wraps around the Rb+ in a circular structure. One of the tropolone rings is elevated in order to avoid collision. Rb+ is located 1.224(6) Å above the plane formed by five oxygen atoms of the ligand, it is coordinated to I -(3.666(2)Å) and to all oxygens. The Rb+ ··· O distances of the least electronegative “ester oxygens”, 3.14(1) Å and 3.18(1) Å are significantly longer compared to the other Rb+···O distances in the range 2.81(1) Å to 3.08(1) Å. The conformation about the C-C and C-O bonds of the ligand are gauche and trans as generally found in such molecules. The two tropolone seven-membered rings are slightly non-planar and display an envelope-type structure.

The crystal and molecular structure of (4-diethylaminophenyl)diazenyltriphenylphosphonium tetrafluoroborate

1978 ◽  
Vol 56 (7) ◽  
pp. 891-895 ◽  
Author(s):  
Frederick W. B. Einstein ◽  
Derek Sutton ◽  
Peter L. Vogel
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Least Squares ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Hydrogen Atoms ◽  
Full Matrix ◽  
Bond Lengths ◽  
A Cell ◽  
Automatic Diffractometer

The title compound crystallizes in the space group P21/c with four formula units in a cell of dimensions a = 10.146(6) Å, b = 10.593(4) Å, c = 26.31(1) Å, β = 103.14(3)°. Using 1496 observed reflections (I = 2.3σ(I)) in the range 0° < 2θ < 40° measured on a Picker FACS-1 automatic diffractometer with Mo-Kα radiation, the structure was solved (symbolic addition) and refined (full-matrix least-squares procedure) to R = 0.062 (Rw = 0.058), with all hydrogen atoms included and all non-hydrogen atoms having anisotropic thermal parameters. The dimensions within the cation are consistent with a delocalized electronic structure which is intermediate between valence formulations involving benzenoid or quinonoid structures for the (4-diethylaminophenyl)diazenyl residue. Some important bond lengths are N3—C22 1.336(7) Å, N2—C19 1.356(7) Å, N1—N2 1.308(6) Å, and P—N1 1.648(5) Å.

The crystal and molecular structure of 2,2-dimethyl-4,4,6,6-tetrafluorocyclotriphosphazene

1981 ◽  
Vol 59 (15) ◽  
pp. 2364-2367 ◽  
Author(s):  
A. Wallace Cordes ◽  
Paul N. Swepston ◽  
Richard T. Oakley ◽  
Norman L. Paddock ◽  
T. N. Ranganathan
Keyword(s):  
Molecular Structure ◽  
Perturbation Theory ◽  
Title Compound ◽  
Electron Distribution ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Mirror Plane ◽  
Bond Lengths ◽  
Plane Normal ◽  
The Mean

Crystals of the title compound are orthorhombic, a = 7.387(1), b = 8.502(2), c = 14.662(2) Å, Z = 4, space group Pnma. The structure was solved by direct methods and refined by least-squares procedures to a final R of 0.058, Rw = 0.097 for the 530 reflections with I > 3σ(I). The P3N3 ring is slightly but significantly non-planar with a crystallographically-imposed mirror plane normal to the ring, and the PN bond lengths in order from the PMe2 group are 1.601(7), 1.552(7), and 1.560(6) Å. The ring angles are 114.0(4)°, (PMe2); 120.0(4)°, PF2; 123.2(5)°, N(3); 119.6(5)°, N(4). The mean exocyclic bond lengths are P—C, 1.77(1), P—F, 1.522(6), and the exoangles are 107.4(4)° (PMe2) and 97.2(3)°, (PF2). The bond lengths within the ring are well described in terms of simple perturbation theory, but comparison with the structures of other molecules shows the importance of factors other than π-electron distribution.

Crystal and Molecular Structure of [2,3-Bis(dimethylarsino)-1,1,1,4,4,4,-hexafluorobut-2-ene-As, As]tricarbonyldiiodotungsten(II)

1974 ◽  
Vol 52 (19) ◽  
pp. 3331-3336 ◽  
Author(s):  
Anthony Mercer ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Bidentate Ligand ◽  
The Other ◽  
Carbonyl Groups ◽  
Arsenic Atom ◽  
Tungsten Atom ◽  
Full Matrix ◽  
Octahedral Environment

Crystals of the title compound, Me2AsC(CF3):C(CF3)AsMe2WI2(CO)3, are monoclinic, a = 15.37(2), b = 9.529(1), c = 15.967(3) Å, β = 112.03(2)°, Z = 4, space group P21/c. The structure was determined by Patterson and Fourier syntheses and refined by full-matrix least-squares procedures to a final R of 0.069 for 1823 observed (of a total of 2778) reflexions. The tungsten atom is seven-coordinate with a distorted capped octahedral environment, the capping group being a carbonyl (W—C, 1.94(3) Å). The capped face consists of the two remaining carbonyl groups (W—C, 1.97(4) and 2.00(4) Å) and one of the arsenic atoms from the bidentate ligand (W—As, 2.556(3) Å). The uncapped face contains the two iodine atoms (W—I, 2.848(2) and 2.856(2) Å) and the remaining arsenic atom (W—As, 2.618(3) Å), this bond length (trans to CO), being significantly longer (by 0.062 Å) than the other (trans to I) W—As distance.

scholarly journals The crystal and molecular structure of 2,3,12,13-tetrathia[4,4]metacyclophane

1983 ◽  
Vol 61 (7) ◽  
pp. 1603-1607 ◽  
Author(s):  
Kathy A. Beveridge ◽  
Gordon W. Bushnell ◽  
Reginald H. Mitchell
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Torsion Angles ◽  
X Ray ◽  
Compound C ◽  
Benzene Rings

Conformations in a variety of cyclophane structures are discussed, as determined by X-ray diffraction in crystals and by 1Hmr in solution. Established nomenclature is brought forward (syn/anti and synclinal/anticlinal) and used to deal with an intermediate case which has been examined by both techniques. The crystal and molecular structure of the title compound, C16H16S4, is determined and refined to R = 0.0497. The crystal is orthorhombic, space group Pbca, a = 16.593(2), b = 10.018(2), c = 19.407(3) Å at 25(2) °C, Z = 8, Dcalc = 1.386 g cm−3. The molecular conformation in the crystal is anticlinal with a dihedral angle between the benzene rings of 101°. The benzene rings are displaced laterally by 0.727 Å and the sequence of torsion angles is similar in the two bridging chains.

Abstraction by Cyanide of Thio Ligand From [MoVIOS] and Related Centers: The Crystal and Molecular-Structure of cis-Oxobis[piperidine N-oxido(1-)-O,N]-selenomolybdenum(VI)

1986 ◽  
Vol 39 (9) ◽  
pp. 1287 ◽  
Author(s):  
PR Traill ◽  
ERT Tiekink ◽  
MJ Oconnor ◽  
MR Snow ◽  
AG Wedd
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Bond Angle ◽  
Crystal Data ◽  
Bond Lengths ◽  
Cdcl3 Solution

cis -[ MoOS (C5H10NO)2] reacts with cyanide in CDCl3 solution to produce cis -[MoO2(C5H10NO)2](50-60%) and SCN- (65-85%). Free C5H10NH and C5H10NOH are formed as well, these results suggesting piperidine N- oxido ligand as the source of oxidizing equivalents in the system. Under the same conditions, cis -[MoS2(C5H10NO)2] and cis -[ MoOSe (C5H10NO)2] also form cis - [MoO2(C5H10NO)2]. The molecular structure of the title compound reveals Mo-Se and Mo-O ( oxo ) bond lengths of 2.299(1) and 1.719(4) Ǻ, and an O-Mo-Se bond angle of 115.3(1)°. The structure is related closely to that of [ MoOS (C5H10NO)2], and detailed differences are those expected for substitution of a thio ligand by the larger seleno congener. Crystal data: a 6.977(1), b 21.469(3), c 9.791(2) Ǻ, β 91.50(2)°; P21/n; Z 4.

The crystal and molecular structure of lead(II)bromide-bis-dimethylsulphoxide, PbBr2•2[(CH3)2SO]

1977 ◽  
Vol 55 (5) ◽  
pp. 849-855 ◽  
Author(s):  
Anthony D. Baranyi ◽  
Mario Onyszchuk ◽  
Yvon Le Page ◽  
Gabrielle Donnay
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Title Compound ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Crystal And Molecular Structure ◽  
Crystal Packing ◽  
The Other ◽  
Full Matrix ◽  
A Cell

The title compound has two PbBr2•2[(CH3)2SO] units, Z = 2, in a cell with a = 11.093(2), b = 12.382(3), c = 4.540(1) Å, belonging to space group Pmmn. The structure was solved by Patterson functions and was refined by full-matrix least-squares calculations to a final R of 0.054 for 348 observed diffractometer intensities. Passing through the unit cell are two antiparallel, infinite polar chains, each with symmetry mm2, extending along z and interacting with each other by weak van der Waals forces. Lead(II) is six-coordinate with a close, covalent hemisphere consisting of two bromine atoms [Pb—BrIBrII 2.93(1) Å], and two oxygen atoms [Pb—O,O′ 2.50(3) Å] which subtend an angle of 157.9(9)° at lead, located at the intersection of the O—Pb—O′ and BrI—Pb—BrII perpendicular mirror planes. The other hemisphere consists of bridging bromine atoms from the neighboring PbBr2•2dmso unit [Pb—BrIII,BrIV 3.24(1) Å], resulting in a rectangle of bromine atoms around lead [BrI—Pb—BrII 90.5(1)°, BrIII—Pb—BrIV 80.2(1)°]. The distortion of the octahedral coordination sphere around lead is discussed in terms of (a) a repulsive effect of the Pb(II) valence lone electron-pair, (b) weak Br—S bonding, and (c) crystal packing forces.

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