Advertisement

Monatshefte für Chemie / Chemical Monthly

, Volume 118, Issue 10, pp 1077–1085 | Cite as

Kristallstruktur von Trimethylisocyanursäure, (CH3NCO)3, und von Trichlorisocyanursäure-1/2-Ethylenchlorid, (ClNCO)3·1/2C2H4Cl2

  • Ferdinand Belaj
  • Edgar Nachbaur
Anorganische Und Physikalische Chemie

Crystal structure of trimethyl isocyanuric acid (CH3NCO)3, and of trichloro isocyanuric acid-1/2-ethylenechloride (ClNCO)3·1/2C2H4Cl2

Abstract

X-ray crystal structure analyses of (CH3NCO)3 (M) and (ClNCO)3·1/2C2H4Cl2 (C) were carried out at room temperature (MoKα, graphite monochromator, λ=0.71069 Å): 1.M=171.16, monochlinic, P21/c,a=14.848 (1) Å,b=13.400 (2) Å,c=8.149 (1) Å, β=100.87 (1)°,V=1 592.3 Å3,Z=8,F(000)=720,d x =1.428 Mgm−3, μ=76m−1,R=6.51%,R w =7.01% (964 reflections, 218 parameters). 2.M=281.89, monochlinic, P 21/c,a=9.416 (3) Å,b=5.728 (1) Å,c=18.199 (8) Å, β=98.64 (2)°,V=970.4 Å3,Z=4,F(000)=556,d x =1.929 Mgm−3, μ=1.11 mm−1,R=3.96%,R w =3.44% (605 reflections, 132 parameters). The ring systems together with the C atoms of the methyl groups in (M) and with the Cl atoms in (C) are planar and have D3h-symmetry. Bond lengths and bond angles are discussed with regard to14N-NQR,35Cl-NQR and vibrational spectroscopic data.

Keywords

Crystal structure Trimethyl isocyanuric acid Trichloro isocyanuric acid·1/2Ethylenechloride 1,3,5-Trimethyl-1,3,5-perhydrotriazine-2,4,6-trione 1,3,5-Trichloro-1,3,5-perhydrotriazine-2,4,6-trione·1/2 1,2-Dichloroethane 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Literatur

  1. [1]
    Hart RM, Whitehead MA (1971) Trans Faraday Soc 67: 1569Google Scholar
  2. [2]
    Coppens P, Vos A (1971) Acta Cryst B 27: 146Google Scholar
  3. [3]
    Dehnicke K, Leimeister H (1971) Z Naturforsch 26 B: 1101Google Scholar
  4. [4]
    Mason R (1956) Acta Cryst 9: 405Google Scholar
  5. [5]
    Brown RN (1961) Acta Cryst 14: 711Google Scholar
  6. [6]
    Gerson StH, Worley SD, Bodor N, Kaminski JJ, Flechtner TW (1978) J Electron Spectr Rel Phenom 13: 421Google Scholar
  7. [7]
    Fitzky HG, Wendisch D, Holm R (1972) Angew Chem 84: 1037Google Scholar
  8. [8]
    Sucharda-Sobczyk A (1976) Rocz Chem 50: 647Google Scholar
  9. [9]
    Woldbaek T, Klaeboe P, Christensen DH (1976) Acta Chem Scand A 30: 531Google Scholar
  10. [10]
    Woldbaek T, Klaeboe P, Christensen DH (1976) Acta Chem Scand A 30: 547Google Scholar
  11. [11]
    Stutz C, Early D (1983) J Mol Struct 111: 31Google Scholar
  12. [12]
    Hofmann AW (1886) Chem Ber 19: 2061Google Scholar
  13. [13]
    Nachbaur E, Gottardi W (1966) Monatsh Chem 97: 115Google Scholar
  14. [14]
    Sheldrick GM (1976) SHELX 76, a computer program for crystal structure determination. Univ of Cambridge, EnglandGoogle Scholar
  15. [15] a)
    Germain G, Main P, Woolfson MM (1970) Acta Cryst B 26: 274;Google Scholar
  16. [15] b)
    Motherwell S (1976) PLUTO, a program for plotting molecular and crystal structures. Cambridge Crystallographic Data Centre, EnglandGoogle Scholar
  17. [16]
    Usanmaz A (1979) Acta Cryst B 35: 1117Google Scholar
  18. [17]
    Zürn V, Schwarz W, Rozdzinski W, Schmidt A (1982) Z Naturforsch 37 B: 81Google Scholar

Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Ferdinand Belaj
    • 1
  • Edgar Nachbaur
    • 1
  1. 1.Institut für Anorganische ChemieUniversität GrazGrazÖsterreich

Personalised recommendations