Crystal structure determination of a series of benzene derivatives from powder data
Abstract
The crystal structures of 4-(hydroxyl-phenyl)-acetonitrile (A) 4-(nitro-phenyl)-acetonitrile (B) and 2-(4-methoxy-phenoxy)-ethanol (C), I-bromomethyl-4-nitro-benzene (D) and I,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 P21/c, Z = 4 with cell parameters a = 6.771 Å, b = 8.568 Å, c = 11.766 Å and β = 93.47° for (A) and a = 8.444 Å, b = 5.942 Å, c = 15.780 Å and β = 100.06° for (B); the crystals of (C) and (D) are orthorhombic, space group Pbcn, Z = 8, a = 38.00 Å, b = 7.158 Å and c = 6.493 Å for (C) and space group P212121, Z = 4, a = 6.506 Å, b = 25.49 Å and c = 4.735 Å for (D). The crystals for (E) are triclinic, space group P[unk], Z = 2, a = 7.404 Å, b = 8.273 Å, c = 7.234 Å, 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 Rp values obtained were 4.3 (A, Alpha1), 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 Alpha1 diffractometer and on a Guinier camera. The other the structures were only measured with the Guinier camera.
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Articles in the same Issue
- The first successful crystallization of a prokaryotic extremely thermophilic outer surface layer glycoprotein
- Rietveld refinement with wavelet compressed data sets
- 4-Connected nets of packings of non-convex parallelohedra and related simple polyhedra
- Structure maps for close-packed alloys by the Ising model
- The analysis of incommensurate structures in terms of full space group theory, and the application of the method to melilite
- The crystal structure of kastningite (Mn, Fe, Mg) (H2O)4[Al2(OH)2(H2O)2(PO4)2] · 2 H2O – a new hydroxyl aquated orthophosphate hydrate mineral
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- Molecular and crystal structure of hexa(phenylthio)-1,3-butadiene at 87 K
- The low-temperature structures of bicyclo[3.3.1]nonan-9-one and 3-azabicyclo[3.2.2]nonane
- Structural diversity in mercury(II) bis (O-alkyldithiocarbonate) compounds
- The crystal structure of pentaaquabis(2,4-dinitrophenolato)barium(II)
- Solid-state structure of [K(dioxane)2PPh2]n: Formation of a three-dimensional network via anion-cation-interaction
