SCSD for refcode POCCIU retrieved from the porphyrin dataset using D4h symmetry
Symm | Sum (SCSD, Å) | PCA Err | PCA (1) | PCA (2) |
---|---|---|---|---|
A1g | 5.99 | 0.58 | 4.60 | -2.85 |
A2g | 0.06 | 0.03 | -0.04 | 0.03 |
B1g | 0.51 | 0.08 | 0.47 | -0.06 |
B2g | 0.91 | 0.03 | 0.89 | -0.11 |
A1u | 0.03 | 0.00 | -0.02 | 0.01 |
A2u | 11.75 | 0.50 | -11.86 | -0.35 |
B1u | 0.84 | 0.01 | 0.87 | -0.06 |
B2u | 0.49 | 0.03 | -0.49 | 0.05 |
Egx | 0.14 | 0.04 | 0.11 | 0.06 |
Egy | 0.15 | 0.13 | -0.02 | -0.04 |
Egx+y | 0.12 | 0.07 | -0.10 | -0.01 |
Egx-y | 0.15 | 0.11 | -0.07 | 0.07 |
Eux | 0.13 | 0.09 | -0.04 | -0.06 |
Euy | 0.10 | 0.07 | 0.06 | -0.01 |
Eux+y | 0.09 | 0.06 | -0.02 | -0.05 |
Eux-y | 0.16 | 0.10 | -0.09 | 0.03 |
CCDC link | scsd link | √Σ(S(1)-S(2))2 |
---|---|---|
POCCIU | POCCIU | 0.0 Å |
BUBPOE | BUBPOE | 0.653 Å |
XERTEU | XERTEU | 0.73 Å |
PAHJIU | PAHJIU | 0.734 Å |
ALUPUU | ALUPUU | 0.787 Å |