Computational Modelling — Conjugated Metal-Organic Macrocycles: Synthesis, Characterization, and Electrical Conductivity

Measurement evidence

Computational Modelling

Conjugated Metal-Organic Macrocycles: Synthesis, Characterization, and Electrical Conductivity · Zasada L.B., Guio L., Kamin A.A. et al. · Journal of the American Chemical Society · 2022 · 4515-4521

2 measurement groups · 2 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Forcite structural model optimisation

CuTOTP-OC2 bulk powder/pellet sample · Powder

Materials Studio Forcite model assuming P6/m, c fixed at 3.20 A.

Measurement source
SI S21 · Supplementary figures · Fig. S5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised a=b36.6807Caption
Exact Reported
SI S21 · Supplementary figures · Fig. S5

Forcite structural model optimisation

CuTOTP-OC4 bulk powder/pellet sample · Powder

Materials Studio Forcite model assuming P6/m, c fixed at 3.20 A.

Measurement source
SI S22 · Supplementary figures · Fig. S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised a=b38.9284Caption
Exact Reported
SI S22 · Supplementary figures · Fig. S6