Forcite / Material Studio structural model
AA-stacking structural model of Cu-TBC · Model
AA-stacking model; simulated PXRD determined by Reflex module
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Atomic coordinates reported | Table S9 reports fractional coordinates for C1-C12, O13-O14, H15-H18 and Cu19 in the AA-stacking model | — | — | SI Table Qualitative | S25 · Section 16 · Table S9 |
| Forcite model gamma angle | gamma = 120 deg | — | — | SI Table Exact Reported | S25 · Section 16 · Table S9 |
| Forcite model unit cell a | a = 20.1845 Angstrom | — | — | SI Table Exact Reported | S25 · Section 16 · Table S9 |
| Forcite model unit cell c | c = 3.3200 Angstrom | — | — | SI Table Exact Reported | S25 · Section 16 · Table S9 |