US EPA

7443787 

Journal Article 

CRYSTAL-STRUCTURE OF DMAP-C-HMTCAQ, C30H20N6O2, N,N-DIMETHYLAMINOPHENYL-CARBAMATE-2'-HYDROXYMETHYL-11,11,12,12-TETRACYANO-ANTHRAQUINODIMETHAN 

Metzger, RM; Laidlaw, RK; Torres, E; Panetta, CA 

1989 

Kluwer Academic Publishers-Plenum Publishers 

19 

3 

475-482 

English 

10.1007/BF01185384 

WOS:A1989AC40900006 

C30H20N6O2, Mr=496.53, triclinic, P-1, a=8.748(4) Å, b=10.989(3) Å, c=13.541(8) Å, α=90.67(4)°, β=99.15(4)°, γ=98.62(4)°, V=1269.8 Å3, Z=2, Dc=1.30 g cm-3, λ (Mo K α)=0.71069 Å, μ=1.02 cm-1, F(000)=516.0, T=295(3) K, R=0.127% for 1839 observed reflections, 363 parameters. The molecule has an extended, rather than a folded geometry. The HMTCAQ moiety has mm symmetry, and is shaped like a hawk about to land. The anthraquinone ring system is folded, with a dihedral angle of 37.3°; the two propanedinitrile groups have a mutual dihedral angle of 80.2°. The dihedral angle between the central ring of the TCAQ moiety and the phenyl ring is 37.2°. The phenyl rings stack over each other with a perpendicular distance of 3.36 Å. The dipole moment of the molecule is 6.254 Debyes; the crystal Madelung energy is EM=-8.989 kJ/mol; the dispersion energy is Ed=-318.370 kJ/mol; the repulsion energy is Er=130.139 kJ/mol. © 1989 Plenum Publishing Corporation.