K. Goubitz, E. Sonneveld, V. Chernyshev
1999
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0
Influential Citations
12
Citations
Journal
Zeitschrift Fur Kristallographie
Abstract
The crystal structures of 4-(hydroxyl-phenyl)-acetonitrile (A) 4-(nitro-phenyl)-acetonitrile (B) and 2-(4-methoxy-phenoxy)-ethanol (C), 1-bromomethyl-4-nitrobenzene (D) and 1,4-dichloro-2-nitro-benzene (E) have been determined from X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine the structure. The crystals of (A) and (B) are monoclinic, space group P2 1 /c, Z = 4 with cell parameters a = 6.771 A, b = 8.568 A, c = 11.766 A and β = 93.47° for (A) and a = 8.444 A, b = 5.942 A, c = 15.780 A and β = 100.06° for (B); the crystals of (C) and (D) are orthorhombic, space group Pbcn, Z = 8, a = 38.00 A, b = 7.158 A and c = 6.493 A for (C) and space group P2 1 2 1 2 1 , Z = 4, a = 6.506 A, b = 25.49 A and c = 4.735 A for (D). The crystals for (E) are triclinic, space group P1, Z = 2, a = 7.404 A, b = 8.273 A, c = 7.234 A, α = 109.6°, β = 112.9° and γ = 73.2°. Chemical diagrams of all five compounds are depicted in Fig. 1. Soft constraints have been applied to the molecules during Rietveld refinement. The final R p values obtained were 4.3 (A, Alphal), 8.8 (A), 5.0 (B), 8.7 (C), 6.6 (D) and 5.7% (E), respectively. Compound (A) was measured both on a Bragg-Brentano Alphal diffractometer and on a Guinier camera. The other structures were only measured with the Guinier camera.