Comparison of optimised and experimental molecular geometries. Both the calculated τSCNC and θ angles show good agreement with experimental values, corroborated by low root mean square deviation (RMSD) values calculated between the pairs of structures in Mercury CSD. The calculated band gap is given for each polymorph.
| Polymorph | R | OP | ON | YN | Y |
|---|---|---|---|---|---|
| τ SCNC (expt.)/° | 21.7 | 46.1 | 52.6 | 104.0 | 104.7 |
| τ SCNC (calc.)/° | 20.9 | 46.6 | 53.4 | 105.6 | 108.6 |
| θ (expt.)/° | 45.6 | 50.7 | 53.7 | 109.1 | 106.2 |
| θ (calc.)/° | 44.7 | 52.2 | 54.7 | 109.7 | 109.5 |
| RMSD/Å | 0.041 | 0.099 | 0.118 | 0.056 | 0.063 |
| Band gap/eV | 1.95 | 2.37 | 2.32 | 2.54 | 2.80 |