The crystal and molecular structure of chlorotriphenyl(isoquinolinium-1-carboxylato)tin(IV)

1995 ◽  
Vol 73 (9) ◽  
pp. 1436-1443 ◽  
Author(s):  
Frank E. Smith ◽  
Lian Ee Khoo ◽  
Lian Sai Chia ◽  
Rosemary C. Hynes
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Chlorine Atom ◽  
Fungicidal Activity ◽  
Crystal And Molecular Structure ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Dimensions ◽  
Triphenyltin Chloride

The synthesis and crystal structure of the 1:1 complex formed between triphenyltin chloride and isoquinoline-1-carboxylic acid ([Ph3SnCl:C10H7NO2]) is described. The tin(IV) atom is found to be five coordinate, being bound to three phenyl groups, the chlorine atom, and an oxygen from isoquinoline-1-carboxylic acid. The geometry around the tin atom is that of a trigonal bipyramid, with the three phenyl groups occupying the equatorial positions, and the apical sites taken by the chlorine atom and a carboxyl oxygen from the isoquinoline-1-carboxylic acid. The crystals are triclinic, space group [Formula: see text] with a = 17.932(12) Å, b = 17.935(15) Å, c = 18.686(12) Å, α = 63.16(5)°, β = 81.70(6)°, γ = 68.45(6)°, V = 4986(6)(10) Å3Z = 8, and Dcalc = 1.486 Mg m−3 The final residual is RF = 0.050, on 8375 reflections with Inet > 2.5σ(Inet). Two of the cell dimensions are equivalent and there are four molecular units in the unit cell, so precautions are described for ensuring that correct space-group determination had been made and that some concealed symmetry in the final structure had not been overlooked. Keywords: triorganotin, complex, isoquinoline-1-carboxylic acid, fungicidal activity.

Stereochemical basis of anticonvulsant drug action. VI. Crystal and molecular structure of diphenylsilanediol

1977 ◽  
Vol 55 (20) ◽  
pp. 3631-3635 ◽  
Author(s):  
J. Keith Fawcett ◽  
Norman Camerman ◽  
Arthur Camerman
Keyword(s):  
Molecular Structure ◽  
Phenyl Ring ◽  
Anticonvulsant Activity ◽  
Crystal And Molecular Structure ◽  
Anticonvulsant Drug ◽  
Drug Action ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Fourier Methods ◽  
Cell Dimensions

The crystal and molecular structure of diphenylsilanediol, a compound with recently demonstrated anticonvulsant activity, has been determined and its stereochemistry compared with other antiepileptics. Crystals of diphenylsilanediol are triclinic, space group [Formula: see text] with cell dimensions a = 9.912, b = 15.048, c = 14.519 Å, α = 120.83,β = 99.95, γ = 100.84°, Z = 6 molecules per cell (3 molecules per asymmetric unit). The structure was determined by Patterson and Fourier methods and refined to a final discrepancy value R = 0.034. The phenyl ring planes in the molecule are rotated by 80° with respect to each other, and the hydroxyl oxygen atoms are 2.66 Å apart. The molecular parameters help to delineate limits of stereochemical variation in these molecules with retention of anticonvulsant activity.

Crystal and Molecular Structure of Difluorochlorine(III)-hexafluoroarsenate(V), ClF2AsF6

1971 ◽  
Vol 49 (15) ◽  
pp. 2539-2543 ◽  
Author(s):  
H. Lynton ◽  
J. Passmore
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Chlorine Atom ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
Arsenic Atom ◽  
Space Group

Crystals of difluorochlorine(III)hexafluoroarsenate(V), ClF2AsF6, are monoclinic, space group A2/a, a = 10.676(9), b = 7.673(7), c = 8.064(7) Å, β = 113.40(5)°. The structure was refined by three dimensional least squares methods to R = 0.045 for 185 independent observed reflections. The chlorine atom has two nearest fluorine neighbors at 1.541(14) Å, with a F—Cl—F angle of 103.17(0.70)°, and two longer fluorine bonds at 2.339(14) Å. All five atoms lie in a plane. The arsenic atom is octahedrally coordinated to six fluorine atoms and is connected to two ClF2+ groups via trans fluorine bridges.

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 Butorphanol Hydrogen Tartrate

1994 ◽  
Vol 59 (6) ◽  
pp. 1361-1367 ◽  
Author(s):  
Alexandr Jegorov ◽  
Roman Sobotík ◽  
Svetlana Pakhomova ◽  
Jan Ondráček ◽  
Jiří Novotný ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Triclinic Space Group ◽  
Space Group

The structure of butorphanol hydrogen tartrate {(9R,13S,14S)-(-)-17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-(-)-hydrogen tartrate} (C21H29NO2 .C4H6O6) was solved by direct methods and refined anisotropically to the R value of 0.029 for 2 069 observed reflections. The title morphine analogue crystallizes in the triclinic space group P1 with lattice parameters a = 7.620(1), b = 9.140(1), c = 9.591(1) Å, α = 105.48(1), β = 112.91(1), γ = 84.29(1)°, Z = 1. The butorphanol B ring possesses the 3E envelope conformation with small 3H2 distortion, C and D rings have a regular chair conformation. The intramolecular N17-H17...O2 hydrogen bond is observed in crystal structure of the title compound. The butorphanol and hydrogen tartrate molecules are joined together by means of O2-H(O2)...O7, O1-H(O1)...O7' and O3-H(O3)...O8" hydrogen bonds to form networks.

Die Kristall- und Molekülstruktur von β -Bromo(2-diäthylaminoäthanolato)kupfer(ll) / The Crystal and Molecular Structure of β-Bromo(2-diethylaminoethanolato)copper(II)

1975 ◽  
Vol 30 (1-2) ◽  
pp. 14-18 ◽  
Author(s):  
R. Mergehenn ◽  
L. Merz ◽  
W. Haase
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Unit Cell ◽  
Triclinic Space Group ◽  
Polymeric Structure ◽  
Space Group ◽  
X Ray

The crystal and molecular structure of β-bromo(diethylaminoethanolato)copper(II) has been determined from three dimensional X-ray diffractometer data. The compound crystallizes in the triclinic space group Pï with one dimer in a unit cell of dimensions α=10.180(II), b=7.999(9), c=6.227(7) Å and a=110.69(4), β=103.12(4), γ=73.82(4)[°]. The structure was refined by least-squares methods using 1944 independent reflexions to give a final R-index of 0,05. The molecule consists of dimeric Cu2O2-units with Cu—O distances of 1.900(4) Å and 1.914(4) A, respectively. The dimers are additional bridged by bromines, so that a “polymeric” structure results; Cu—Br distances are 2.357(2) and 3.660(2) A, respectively. The Cu—Cu distances are 3.003(2) (oxygen bridges) and 4.506(2) Å (bromine bridges).

Crystal and Molecular Structure of the Tetrameric Cluster Cadmium Complex Formed From 1,4,7,10-Tetraoxa-13-azacyclopentadecane-13-acetic Acid

1993 ◽  
Vol 46 (5) ◽  
pp. 713 ◽  
Author(s):  
KA Byriel ◽  
LR Gahan ◽  
CHL Kennard ◽  
JL Latten ◽  
PC Healy
Keyword(s):  
Molecular Structure ◽  
Aqueous Solution ◽  
Acetic Acid ◽  
Crystal And Molecular Structure ◽  
Cadmium Complex ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cadmium Carbonate ◽  
Ordered Assembly

Reaction of cadmium carbonate with 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-acetic acid (HL4) in warm aqueous solution results in the isolation of crystals of the tetrameric cluster [Cd4(L4)4] [CdCl4]2.3H2O, an ordered assembly of acetate-bridged macrocyclic species. The crystals are triclinic, space group Pī with a 15.67(3), b 16.90(2), c 17.92(3) Ǻ, α 101.41(4), β 115.57(7), γ 102.23(8)°. R was 0.045 for 7191 [I > 2.5σ(I)] reflections.

Crystal and Molecular Structure and Properties of Tetrasodium[Bis { (µ-isothiocyanato-N,S)(N-salicylidene-β-alaninato) } dicuprate(II)] Dithiocyanate Tetrahydrate

1992 ◽  
Vol 47 (11) ◽  
pp. 1565-1570 ◽  
Author(s):  
V. Kettmann ◽  
J. Krätsmár-Šmogrovič ◽  
O. Švajlenová ◽  
M. Žemlička
Keyword(s):  
Molecular Structure ◽  
Binuclear Complex ◽  
Complex Anion ◽  
Crystal And Molecular Structure ◽  
Structure And Properties ◽  
Epr Spectrum ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Cell Dimensions ◽  
Na Ions

The binuclear antiferromagnetically superexchange-coupled aquabis(N-salicylidene-β-alaninato)dicopper(II) monohydrate reacts with NaSCN to yield a complex cuprate(II) of stoichiometry Na2Cu(sal-β-ala)(NCS)2 · 2 H2O. The compound has a magnetic moment μ/eff = 1.85. μΒ (Τ = 295 K), and an axial EPR spectrum with g11 > g⊥.The crystal and molecular structure of the title compound has been determined and refined to R = 0.055 (Rw = 0.062) for 1535 observed reflections, [I > 2σ(I)]. The crystals are triclinic, space group P1̅, with cell dimensions: a = 6.989(3), b = 10.445(5), c = 12.692(6)Å; α = 84.88(5), β = 70.13(4), and γ = 86.72(6)°, V = 869 Å3; Z = 2. The coordination environment of the Cu(II) atom is axially distorted square pyramidal (4 + 1). The basal plane of the pyramid is formed by the 01, Ν 1, and O 2 donor atoms of the tridentate sal-β-ala(2—) Schiff base ligand and by the N 2 atom of the additional NCS(1—) ligand. The apex of the pyramid is occupied by the weakly contacting S l′ atom of the bridging —NCS— ligand, Cu—S 1′ = 2.933(2) Å, thereby giving rise to [Cu2(sal-β-ala)2(μ-NCS)2]2- centrosymmetric binuclear complex anion. The remaining components of the crystal structure are SCN- (uncoordinated to Cu2+), Na+ ions, and H2O molecules.

The crystal and molecular structure of 1,4-bis(1-oxa-4,10-dithia-7H-7-azonia cyclododecan-7-ylmethyl)benzene tetrachlorooxotetrahydrofuran molybdate(V) [C24H42N2O2S4]2+[MoOCl4(THF)]2–

1981 ◽  
Vol 59 (19) ◽  
pp. 2879-2882 ◽  
Author(s):  
Peter H. Bird ◽  
Wasantha A. Wickramasinghe
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Strong Interactions ◽  
Trans Conformation ◽  
Consecutive Reaction ◽  
Triclinic Space Group ◽  
Space Group ◽  
R Factor

The title compound is prepared by the consecutive reaction of MoOCl4, with THF and then the bismacrocyclic compound 1,4-bis(1-oxa-4,10-dithia-7-azacyclododecan-7-ylmethyl) benzene. The crystals are triclinic, space group [Formula: see text]a = 11.993(7), b = 13.196(8), c = 7.928(5) Å, α = 104.54(4), β = 94.89(3), γ = 81.59(1)°, V = 1199.9 Å3,Z = 1. The final R factor was 0.059 for 2846 reflections where I > 3σ(I). The compound is ionic with the macrocycles protonated on both the nitrogen atoms while the anions are octahedral [MoOCl4(THF)]− units. These units have the oxo group (Mo=O, 1.655(7) Å) trans to THF (Mo—O, 2.331(5) Å). The cations adopt a centrosymmetric trans conformation with no strong interactions with the molybdenum.

Crystal and molecular structure of CuSiF6•4H2O

1969 ◽  
Vol 47 (20) ◽  
pp. 3859-3861 ◽  
Author(s):  
M. J. R. Clark ◽  
J. E. Fleming ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Fluorine Atom ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Space Group ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Atomic Parameters

The structure of CuSiF6•4H2O has been shown to consist of chains of [Cu(H2O)4F2] and [SiF6] octahedra linked through a common fluorine atom. The space group is monoclinic P21/a, with cell dimensions a = 7.22 ± 0.01 Å, b = 9.64 ± 0.01 Å, c = 5.36 ± 0.01 Å and β = 105.2 ± 0.3°. There are 2 molecules in the unit cell and the copper and silicon atoms occupy centers of symmetry. Atomic parameters have been obtained from a block diagonal least squares refinement using anisotropic temperature parameters. The final agreement residual for 574 observed reflections is R = 0.083.

Stereoselective Synthesis of a Phenylphosphido-Bridged Dimetallic Complex: Crystal and Molecular Structure of [(R̲*,R̲*),(R̲*)]-(±)-[η5-C5H5){1,2-C6H4(PMePh)2}FePHPh{Cr(CO)5}] · 2 H2O · 0.5 CH2Cl2 · 0.5 C4H8O

1989 ◽  
Vol 44 (9) ◽  
pp. 1041-1046 ◽  
Author(s):  
Evamarie Hey ◽  
Anthony C. Willis ◽  
S. Bruce Wild
Keyword(s):  
Molecular Structure ◽  
Stereoselective Synthesis ◽  
Crystal And Molecular Structure ◽  
Iron Complex ◽  
Unit Cell ◽  
Dissimilar Metals ◽  
Triclinic Space Group ◽  
Space Group ◽  
Lattice Constants ◽  
Complex Crystal

Deprotonation of (R̲*,R̲*)-(±))-[η5-C5H5){1,2-C6H4(PMePh)2}Fe(PH2Ph)]PF6 with n-BuLi in tetrahydrofuran at 20°C, followed by treatment of the intermediate phenylphosphido-iron complex with [Cr(CO)5(NMe3)] produces a separable 3: 2 mixture of the diastereomers [(R̲*,R̲*),(R̲*)]- and [(R̲*,R̲*),(S̲*)]-(±)-[(η5-C5H5){1,2-C6H4(PMePh)2}Fe-PH(Ph) → Cr(CO)5]. The major component of the mixture crystallizes from dichloromethane-tetrahydrofuran in the atmosphere as the mixed solvate (R̲*,R̲*)-(±))-[η5-C5H5){1,2-C6H4(PMePh)2}Fe(PH2Ph)]Fe-PH(Ph) → Cr(CO)5]· 2 H2O-0.5 CH2Cl2 · 0.5 C4H8O in the triclinic space group P1̅ with two formula units in the unit cell; the lattice constants are a = 10.933(2) Å, b = 13.161(4) Å, c = 15.249(3) Å, α = 76.83(1)°, β = 75.62(3)°, and γ = 79.31(1)°. In the structure, the pyramidal phenylphosphido group bridges the dissimilar metals via relatively long metal-phosphorus bonds, viz., Fe-P = 2.285(5) Å, Cr-P = 2.511(4) Å.

Sign in / Sign up

Export Citation Format

Share Document