Kristallstruktur von Trimethylisocyanursäure, (CH3NCO)3, und von Trichlorisocyanursäure-1/2-Ethylenchlorid, (ClNCO)3·1/2C2H4Cl2
Crystal structure of trimethyl isocyanuric acid (CH3NCO)3, and of trichloro isocyanuric acid-1/2-ethylenechloride (ClNCO)3·1/2C2H4Cl2
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,dx=1.428 Mgm−3, μ=76m−1,R=6.51%,Rw=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,dx=1.929 Mgm−3, μ=1.11 mm−1,R=3.96%,Rw=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.
KeywordsCrystal 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
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