Acta Crystallographica Section B

Structural Science

Volume 54, Part 4 (August 1998)

research papers

 

Experimental Charge Density and Electrostatic Potential of Triglycine

V. Pichon-Pesme and C. Lecomte

Abstract: The experimental electron density distribution in triglycine has been determined using single-crystal X-ray diffraction data at 123 K to a resolution of (sin /)_max = 1.1 Å^-1. Several multipolar pseudo-atom density refinements were performed against the 7238 observed data in order to estimate the net charges on the atoms. The electrostatic potential around the two molecules is calculated from the parameters derived from these refinements. A charge transfer between the two triglycine molecules of the asymmetric unit is discussed. Crystal data: C₆H₁₁N₃O₄, M_r = 189.2, triclinic, P1, Z = 4 (two molecules in the asymmetric unit), T = 123 K, a = 11.585 (1), b = 14.603 (2), c = 4.800 (4) Å, = 89.28 (3), = 95.55 (2), = 104.484 (8)°, V = 782.5 (7) Å³, D_x = 1.61 g cm^-3, = 1.5 cm^-1 for _Mo = 0.7107 Å.

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