A comprehensive characterization of thiophosgene in the solid state

Tambornino, F.; Ringelband, S.; Parker, S.F.; Howard, C.M.; Fortes, D.

doi:10.1107/S2052520624007583

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 10
Schemes for the symmetry reduction (Bärnighausen tree) of the disordered crystal structure of thiophosgene to facilitate quantum mechanical calculations. Left: Translationengleiche symmetry reduction leading to a model in the non-standard setting P112₁/m (No. 11, standard setting P12₁/m1) with Z = 2. Right: Klassengleiche symmetry reduction leading to an enlarged unit cell in P6₃/m with Z = 6. Optimized coordinates from quantum chemical calculations are added in the bottom row.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 5| October 2024| Pages 495-503

https://doi.org/10.1107/S2052520624007583

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page