 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
journal menu
![[Figure 2]](px5047fig2mag.jpg)
|
|
Figure 2
(a) Overlay of the two symmetry-independent molecules, GA1 and GA2 (RMSD: 0.1481 Å) after experimental multipole model, (b) GA1 with conformation conf4 and (c) GA2 with conformation conf2. The following torsion angles (in °) are shown by a blue arrow: in GA1, φ2(C7—C2—C1—O2) and φ3(H3O—O3—C4—C5); in GA2, φ2(C10—C9—C8—O6) and φ3(H10O—O10—C13—C12). Values in the first line correspond to the crystal geometry (multipole model) and values in the second line correspond to the Gaussian16 optimized structure. |
![[Figure 2]](px5047fig2.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
access
