화학공학소재연구정보센터
Materials Science Forum, Vol.378-3, 789-794, 2001
Crystal structure solution of the dark red, light red and orange pollymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile by high resolution X-ray powder diffraction and simulated annealing techniques
In this work we report the crystal structure solution of three colored polymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile. The structures of the conformational polymorphs (I) dark red (triclinic, a=7.84921 (9) Angstrom, b=8.1543(1) Angstrom, c= 11.6694(2) Angstrom, alpha =80.7155(8)degrees, beta =75.3574(9)degrees, gamma =64,3585(5)degrees), (II) light red (monoclinic, a=22.9532(4) Angstrom, b=14,4315(2) Angstrom, c=3.92710(5) Angstrom, alpha =90 degrees, beta =94.494(2)degrees, gamma =90 degrees) and (III) orange (orthorhombic, a=14.2789(4) Angstrom, b=23.2123(7) Angstrom, c=3.94051(6) Angstrom, alpha =90 degrees, beta =90 degrees gamma =90 degrees) have been solved from X-ray powder diffraction data applying the simulated annealing technique and the program PSSP: Powder Structure Solution Program. The crystal structure of dark red has been previously solved from single crystal diffraction data, both solutions are compared. The packing in the structures of light red and orange is very similar, however the respective molecular conformations are different.