SCSD for refcode 20841_XAKHEA retrieved from the porphyrin dataset using D4h symmetry
| Symm | Sum (SCSD, Å) | PCA Err | PCA (1) | PCA (2) |
|---|---|---|---|---|
| A1g | 0.83 | 0.18 | -0.23 | -0.68 |
| A2g | 0.06 | 0.03 | 0.01 | -0.06 |
| B1g | 0.26 | 0.02 | 0.13 | 0.18 |
| B2g | 0.09 | 0.03 | 0.02 | 0.07 |
| A1u | 0.00 | 0.00 | 0.00 | 0.00 |
| A2u | 0.00 | 0.00 | 0.00 | 0.00 |
| B1u | 0.00 | 0.00 | 0.00 | 0.00 |
| B2u | 0.00 | 0.00 | -0.00 | -0.00 |
| Egx | 0.58 | 0.56 | -0.46 | -0.13 |
| Egy | 0.19 | 0.19 | -0.10 | 0.03 |
| Egx+y | 0.38 | 0.28 | 0.27 | 0.08 |
| Egx-y | 0.68 | 0.53 | 0.42 | -0.12 |
| Eux | 0.00 | 0.00 | -0.00 | -0.00 |
| Euy | 0.00 | 0.00 | 0.00 | 0.00 |
| Eux+y | 0.00 | 0.00 | 0.00 | -0.00 |
| Eux-y | 0.00 | 0.00 | 0.00 | 0.00 |
| CCDC link | scsd link | √Σ(S(1)-S(2))2 |
|---|---|---|
| 20841_XAKHEA | 20841_XAKHEA | 0.0 Å |
| 18856_SOBCIY | 18856_SOBCIY | 0.117 Å |
| 00093_AJIKEJ | 00093_AJIKEJ | 0.144 Å |
| 08111_MUGLEI | 08111_MUGLEI | 0.162 Å |
| 03360_HOMHUO | 03360_HOMHUO | 0.174 Å |