Crystal structure of 3-amino-5-(aminocarbonyl)-2,4,6-triiodo-benzoic acid methanol (C₈H₅I₃N₂O₃.CH₃OH) from laboratory powder data

J. Maixner, ¹ M. Kindl² and P.Kačer²

¹Central Laboratories, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic

  ²Department of Organic Technology, University of Chemistry and Technology Prague,  

 Technická 5, 166 28 Prague, Czech Republic

X-ray powder diffraction data, unit-cell parameters,  space group and 3D crystal structure for 3-amino-5-(aminocarbonyl)-2,4,6-triiodo-benzoic acid methanol, C₈H₅I₃N₂O₃. CH₃OH, are reported [a = 17.0017 (10) Å, b = 13.8959 (8) Å, c = 12.5964 (8) Å, unit-cell volume V = 2976(1) ų, MW=589.89, = 2.641 g/cm^-3, Z = 8, space group Pbca]. The experimental powder diffraction pattern was indexed by DICVOL04 [1], solved in direct space and refined in  DASH[2]. The results of X-ray powder diffraction structure determination will be presented.

1. A.Boultif & D.Louër. J.Appl. Crystallogr. 37, (2004) 724–731.

2. W. I. F.David,  K.Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell, J. C. Cole. J. Appl. Cryst., 39,      (2006), 910-915