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.

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).

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.

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.

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.

Crystal and Molecular Structure of P(C6H5)5 · 0.5 THF

2004 ◽  
Vol 59 (11-12) ◽  
pp. 1411-1414 ◽  
Author(s):  
Gerhard Müller ◽  
Ulrich Jürgen Bildmann
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Central Atom ◽  
Relative Orientation ◽  
Solvent Free ◽  
Trigonal Bipyramid ◽  
Triclinic Space Group ◽  
Space Group ◽  
Trigonal Bipyramidal ◽  
Phenyl Rings

Pentaphenylphosphorus crystallizes from tetrahydrofuran (THF) as P(C6H5)5・0.5 THF (triclinic space group: P1̅, a = 10.095(4), b = 10.252(3), c = 12.725(3) A° , α = 71.21(1), β = 76.98(3), γ = 87.12(1)°, Z = 2). Its molecular structure is an almost perfect trigonal bipyramid with significantly longer axial than equatorial P-CPh bonds (P-Cax 1.982(2)/1.979(2), P-Ceq 1.853(2)/1.845(2)/1.847(2) Å). It differs from the well established structure of solvent-free P(C6H5)5 (P. J. Wheatley, J. Chem. Soc. 2206 (1964)) in the relative orientation of the phenyl rings with respect to each other (axial rings) and with respect to the equatorial PC3 plane (equatorial rings) but not in the trigonal-bipyramidal (tbp) geometry at phosphorus. Differences in the geometry around the central atom had been found previously for Sb(C6H5)5 (square pyramid) and Sb(C6H5)5 · 0.5C6H12 (tbp) but not in As(C6H5)5 and As(C6H5)5 · 0.5 C6H12 (both tbp).

Die Kristall- und Molekülstruktur von Tetrapyridin-di-(dijodthiocyanato)-kobalt(II), [Co(py)4(NCS · I2)2] / Crystal and Molecular Structure of Tetrapyridine-di-(diiodothiocyanato)-cobalt(II), [Co(py)4(NCS · I2)2]

1977 ◽  
Vol 32 (1) ◽  
pp. 6-10 ◽  
Author(s):  
Hans Hartl ◽  
Sigrid Steidl
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Bidentate Ligands ◽  
Triclinic Space Group ◽  
Space Group

Co(py)4(NCS · I2)2 crystallizes in the triclinic space group P1̅ with a = 10.556(4) Å, b= 9.630(4) A, c = 8.897(3) Å, α = 89.28(4)°, β = 100.51(4)°, γ = 122.51(3)° and Ζ = 1. The thiocyanate ions act as bidentate ligands with N coordinated to Co(py)42+ and S forming a C. T. bond to I2. The compound can be considered as a Co complex with the “pseudotrihalide anion” [NCS · I2]- as ligand.

Structure cristalline et moléculaire du cyclopentadiényle-carbonyle-bistriphénylphosphine-manganèse (benzénate), MnC5H5CO[P(C6H5)3]2•C6H6

1974 ◽  
Vol 52 (7) ◽  
pp. 1140-1146 ◽  
Author(s):  
Claude Barbeau ◽  
Ram Janam Dubey
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Unit Cell ◽  
Electrostatic Repulsion ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Distance Formula

The crystal and molecular structure of cyclopentadienylcarbonyl-bis(triphenylphosphine)-manganese(benzenate), MnC5H5CO[P(C6H5)3]2•C6H6, has been obtained from analysis of three dimensional X-ray data obtained with a precession camera. The red, rectangular crystals are triclinic, space group [Formula: see text] and have a unit cell with the following parameters: a = 9.83(2) Å, b = 14.79(1) Å, c = 11.36(2) Å, α = 69.44(8)°, β = 66.48(8)°, γ = 67.57(10)°, and z = 2. The final residual factor is 0.087 for the 4554 independent reflections used in the least squares refinement. The structure consists of individual molecules of Mn(C5H5)CO[P(C6H5)3]2. The distance [Formula: see text] is 2.16(1) Å. The coordinate CO (Mn—C: 1.748(9) Å, C—O: 1.172(11) Å) is perpendicular to the plane of the phosphorous and manganese atoms.The important characteristic is the angle P—Mn—P of 104(1)° (Mn—P: 2.237(3) Å). The angular opening of 14° is considered to be a consequence of an electrostatic repulsion between the two donor P atoms. [Journal translation]

Crystal structure of biphenylenyliodonium[bis(phenylsulphonyl)] methylsulphonylmethylide, C28H21IO6S3

1994 ◽  
Vol 209 (6) ◽  
Author(s):  
A. P. Bozopoulos ◽  
C. A. Kavounis ◽  
G. A. Stergioudis ◽  
P. J. Rentzeperis ◽  
A. Varvoglis
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Computer Controlled

AbstractThe crystal and molecular structure of the title compound (BPIS hereafter) has been determined from three-dimensional X-ray data, measured on a computer-controlled STOE AED 2 diffractometer. The structure is triclinic Space groupThe structure was solved by Patterson and Fourier syntheses and refined by least-squares calculations to a finalTwo I-C

Kristall- und Molekülstruktur von „Imido-tetraphenyl-dithiophosphinsäure" und Imido - tetraphenyl- diphosphinsäure / Crystal and Molecular Structure of "Imido-tetraphenyl-dithio-phosphinic Acid" and Imido-tetraphenyl-diphosphinic Acid

1982 ◽  
Vol 37 (12) ◽  
pp. 1491-1498 ◽  
Author(s):  
Heinrich Nöth
Keyword(s):  
Molecular Structure ◽  
Bond Order ◽  
Crystal And Molecular Structure ◽  
Phosphinic Acid ◽  
Monoclinic Space Group ◽  
Hydrogen Bridge ◽  
Triclinic Space Group ◽  
Space Group ◽  
High Bond ◽  
Related Compounds

The crystal structures of the title compounds have been investigated in order to gain information on the problem of tautomerism associated with these and related compounds. [Ph2P(S)]2NH crystallizes in the triclinic space group P 1̄. Its structure is represented by the above formula, e.g. as a disubstituted amine with its nitrogen atom being sp2-hybridized. In contrast, ,,[Ph2P(O)]2NH" in the solid state is present as its tautomer Ph2P(O)-N = PPh2OH. It is an imidodiphosphinic acid as previously suggested. The crystals are monoclinic, space group P 21/n, Z - 2. Crystallographic inversion centers are occupied by the N- and the unique H-atom. Therefore a linear PNP arrangement as well as a symmetric OH-O-hydrogen bridge are characteristic for the structure of this molecule. The short PN bonds suggest a high bond order approaching 2. A consequence of the hydrogen bonded oxygen atoms are fairly long PO distances. The crystal structure of is made up of infinite zig-zag chains of Ph2P(0)NPPh2ÖH molecules along the crystals b-axis

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