Crystal Structure of Cesium Phenylacetylide, CsC2C6H5, Solved and Refined from Synchrotron Powder Diffraction Data

Abstract

AbstractThe crystal structure of cesium phenylacetylide, CsC2C6H5, was solved and refined from synchrotron powder diffraction data (Pbca, Z = 8). Each Cs+ cation is coordinated by five ligands: four acetylide groups coordinate side‐on and one end‐on. A similar arrangement is found in the crystal structure of NaC2H (P4/nmm, Z = 2). There is a group‐subgroup relationship between both structures. Most importantly, the crystal structure of CsC2C6H5 could only be solved with the help of synchrotron data, as the very good peak:noise ratio allowed the assignment of several very weak reflections, which finally led to the correct space group, in which a structural solution was possible using direct space methods.