A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant …

Z Pan, EY Cheung, KDM Harris…

Index: Lockhart, Joyce C.; McDonnell, Martin B.; Clegg, William; Hill, M. N. Stuart Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987 , p. 639 - 650

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Citation Number: 12

Abstract

... Select a Journal or Book ... 4. Structure Determination. The powder X-ray diffraction pattern was indexed using the program ITO, 10 leading to the following unit cell with triclinic metric symmetry: a = 16.15 Å, b = 16.97 Å, c = 4.95 Å, α = 91.55°, β = 95.48°, γ = 106.44°. ...