SCSD for refcode XOWLUT retrieved from the anthracene dataset using D2h symmetry

Table 1; SCSD parameters derived from the atom positions

Symm Sum (SCSD, Å) PCA Err PCA (1) PCA (2)
Ag 0.25 0.05 -0.22 -0.07
B1g 0.05 0.02 0.04 0.01
B2g 0.02 0.00 -0.02 -0.02
B3g 0.04 0.00 -0.03 -0.04
Au 0.06 0.01 0.06 -0.03
B1u 0.11 0.03 0.10 -0.01
B2u 0.03 0.03 -0.01 -0.01
B3u 0.23 0.03 -0.22 -0.03

Mondrian diagram

Figure 1; Neoplastic representation of the SCSD parameters

Figure 2; Atom positions and symmetric decomposition modes

Table 2; Most similar in precalculated databases

CCDC link scsd link √Σ(S(1)-S(2))2
XOWLUTXOWLUT0.0 Å
BIJNUGBIJNUG0.003 Å
WIYMEYWIYMEY0.003 Å
PERJEEPERJEE0.004 Å
CABGUICABGUI0.004 Å