The Crystal and Molecular Structure of Charge-Transfer Complex of Azo Dyestuff 5-(4-Chloro-2-nitrophenyl)-azo-6-hydroxy-1-ethyl-3-cyano-4-methyl-2-pyridone with Naphthalene

1993 ◽  
Vol 58 (9) ◽  
pp. 2121-2127 ◽  
Author(s):  
Josef Přikryl ◽  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Jaroslav Maixner ◽  
Jiří Klicnar ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Pyridine Ring ◽  
Charge Transfer Complex ◽  
Crystal And Molecular Structure ◽  
Crystal Packing ◽  
Direct Methods ◽  
Van Der Waals Forces ◽  
Triclinic Space Group ◽  
Π Stacking Interaction

The title charge-transfer complex crystallizes in the ratio of two molecules of azo dyestuff to one molecule of naphthalene. The crystals are triclinic, space group P1, lattice parameters a = 7.953(1), b = 11.608(2), c = 11.717(2) Å, α = 101.89(2), β = 94.27(2), γ = 109.91(2)°, Z = 2. The structure was solved by direct methods and refined anisotropically to R = 0.054 for 1 768 unique observed reflections. Crystal packing is stabilized by van der Waals forces and partly by π-π stacking interaction among naphthalene, phenyl and pyridine ring of pyridon azo dyestuff.

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.

Interaction of diiodine with Et4todit = 4,5,6,7-tetrathiocino [1,2-b:3,4-b′]diimidazolyl-1,3,8,10-tetraethyl-2,9-dithione. Crystal and molecular structure of Et4todit•2I2

1989 ◽  
Vol 67 (9) ◽  
pp. 1416-1420 ◽  
Author(s):  
Davide Atzei ◽  
Paola Deplano ◽  
Emanuele F. Trogu ◽  
Francesco Bigoli ◽  
Maria Angela Pellinghelli ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Crystal And Molecular Structure ◽  
Equilibrium Constants ◽  
Structural Data ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Transfer Structure ◽  
General Computer Program

Spectrophotometric studies on the reaction between diiodine and the title ligand in ratios ranging from 1:1 to 1:20 in CHCl3 have shown the formation of a 1:1 charge-transfer complex. A general computer program has been used to refine the equilibrium constant and the extinction coefficients simultaneously. In the solid state a 1:2 (donor to acceptor) complex has been isolated and an X-ray structure analysis of the compound indicated that the crystals are monoclinic, space group C2/c with a = 16.317(4), b = 13.912(3), c = 12.879(3) Å, β = 111.24(2)°, Z = 4.The molecular structure shows that two sulphur-thioamide atoms of the ligand act as donor with respect to two diiodine molecules. The structural data of the organic molecule of the complex and those of the free molecule are very similar. Keywords: diiodine, thioamides, charge-transfer, structure, equilibrium-constants.

The preparation and the crystal and molecular structure of S3N2NH2+BF4−; a molecular orbital study of the protonation of the trisulphur trinitride anion

1984 ◽  
Vol 62 (9) ◽  
pp. 1822-1827 ◽  
Author(s):  
Clifford G. Marcellus ◽  
Richard T. Oakley ◽  
A. Wallace Cordes ◽  
William T. Pennington
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Membered Ring ◽  
Molecular Orbital Calculations ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Molecular Orbital Study

Protonation of the trisulphur trinitride ion, S3N3−, with tetrafluoroboric acid yields the ring-contracted S-amino thiodithiazyl salt, S3N2NH2+BF4−. The crystal and molecular structure of this salt has been determined by X-ray diffraction. The crystals are triclinic, space group P1, with a = 5.445(2), b = 7.346(3), c = 9.473(5) Å, α = 85.89(4), β = 83.92(3), γ = 82.13(3)°, V = 372.6(4) Å3, Dc = 2.02 g cm−3, and Z = 2. The structure was solved by direct methods and refined by full-matrix least-squares procedures to give a final R = 0.060. The structure of the five-membered ring with a single exocyclic NH2 group bonded to sulphur is discussed in relation to other S3N2NR derivatives. The reasons for the instability of six-membered rings of the type S3N3R are discussed in the light of MNDO molecular orbital calculations on an S3N3H model.

Crystal and molecular structure of 2,3-dimethylnaph-thazarin: A charge-transfer complex

1984 ◽  
Vol 112 (1-2) ◽  
pp. 101-109 ◽  
Author(s):  
J.G. Rodríguez ◽  
P. Smith-Verdier ◽  
F. Florencio ◽  
S. García-Blanco
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Crystal And Molecular Structure ◽  
A Charge

Assignment of 31P Chemical Shifts to Isomers of 2,3-Dialkoxy-λ3-diazadiphosphetidines — Crystal and Molecular Structure of trans-[PhNP(OCH2CF3)]2

1986 ◽  
Vol 41 (9) ◽  
pp. 1067-1070 ◽  
Author(s):  
S. S. Kumaravel ◽  
S. S. Krishnamurthy
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
High Field ◽  
Crystal And Molecular Structure ◽  
Chemical Shifts ◽  
Direct Methods ◽  
Geometrical Isomers ◽  
Triclinic Space Group ◽  
Low Field ◽  
Alkoxy Groups

Abstract Geometrical isomers of λ3-diazadiphosphetidines show large differences in their 31P chemical shifts. Trifluoroethoxylation of cis-(PhNPCl)2 gives only the 'low-field' isomer initially, for which the crystal structure is determined. The compound crystallises in the triclinic space group P1̄ with a = 9 .6 2 4 (4 ).6 = 10.107(4),c = 11.140(7) Å ; a = 105.65(4),β = 110.59(4),y = 93.82(3)°;and Z = 2. The structure was solved by direct methods and refined to R = 0.045. The alkoxy groups are trans to each other. On standing in solution. trans -[PhNP(OCH2CF3)]2 transforms slowly and almost completely into its cis analogue with a high field 31P chemical shift

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