Diffraction Structure — Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study

3 measurement groups · 2 results

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

Compound 1 DFT crystal model · Model

Primitive triclinic P-1 crystal; atomic positions optimised while lattice parameters fixed.

Geometry: periodic crystal structure
Context: model system for pristine framework
Measurement source: main p.2, article p.271 · Computational details · Fig. 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 1 interchain hydrogen-bonded O...O separationMarked as a best value within this paper	2.68 A	—	—	Text Exact Reported	main p.6, article p.275 · Study of partial density of states (PDOS) · Fig. S3

Compound 2 DFT crystal model · Model

C2/c monoclinic crystal; atomic positions optimised while lattice parameters fixed.

Geometry: periodic crystal structure
Context: model system for pristine framework
Measurement source: main p.2, article p.271 · Computational details · Fig. 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 2 interchain hydrogen-bonded O...O separation	2.72 A	—	—	Text Exact Reported	main p.6, article p.275 · Study of partial density of states (PDOS) · Fig. S3

Compound 3 DFT crystal model · Model

Primitive triclinic P-1 crystal; atomic positions optimised while lattice parameters fixed.

Geometry: periodic crystal structure
Context: model system for pristine framework
Measurement source: main p.2, article p.271 · Computational details · Fig. 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source