Diffraction Structure — Tunable Charge Transport Properties Through Precise π-Stacking Modulation in Isostructural Porous Molecular Conductors

3 measurement groups · 20 results

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

PMC-3-Br single crystals · Single Crystal

120 K crystallographic data collected on Rigaku diffractometers; representative framework structure.

Temperature: 120
Atmosphere: Chilled nitrogen flow
Geometry: Single crystal
Context: Pristine framework crystal
Measurement source: main p.3 · Syntheses and Structures · Figure 1; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PMC-3-Br unit-cell a parameter	a = 32.1408(8) A	32.1408 A	(8)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Br unit-cell b parameter	b = 39.3430(10) A	39.343 A	(10)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Br unit-cell c parameter	c = 9.5935(3) A	9.5935 A	(3)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Br d1 interplanar NDI distance	d1 = 3.214 A	3.214 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-Br d2 interplanar NDI distance	d2 = 3.165 A	3.165 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-Br unit-cell volume	V = 12131.1(6) A3	12131.1 A3	(6)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
Average charge per NDI core across PMC-3 series	-0.67	-0.67 e per NDI core	—	Calculated From Reported Exact Reported	main p.2-p.3 · Syntheses and Structures

PMC-3-Cl single crystals · Single Crystal

120 K crystallographic data collected on Rigaku diffractometers; Cmme structure refined with Olex2/SHELXL.

Temperature: 120
Atmosphere: Chilled nitrogen flow
Geometry: Single crystal
Context: Pristine framework crystal
Measurement source: SI p.S3 and p.S6 · Single crystal X-ray structure determination; Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PMC-3-Cl unit-cell a parameter	a = 31.9728(8) A	31.9728 A	(8)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Cl unit-cell b parameter	b = 39.2757(10) A	39.2757 A	(10)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Cl unit-cell c parameter	c = 9.5955(3) A	9.5955 A	(3)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-Cl d1 interplanar NDI distance	d1 = 3.220 A	3.22 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-Cl d2 interplanar NDI distance	d2 = 3.155 A	3.155 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-Cl space group	Cmme	—	—	SI Table Exact Reported	SI p.S6 · Crystallographic data · Table S1
PMC-3-Cl unit-cell volume	V = 12049.6(6) A3	12049.6 A3	(6)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1

PMC-3-I single crystals · Single Crystal

120 K crystallographic data collected on Rigaku diffractometers.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PMC-3-I unit-cell a parameter	a = 32.3760(13) A	32.376 A	(13)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-I unit-cell b parameter	b = 39.5596(15) A	39.5596 A	(15)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-I unit-cell c parameterMarked as a best value within this paper	c = 9.5701(6) A	9.5701 A	(6)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1
PMC-3-I d1 interplanar NDI distanceMarked as a best value within this paper	d1 = 3.212 A	3.212 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-I d2 interplanar NDI distanceMarked as a best value within this paper	d2 = 3.147 A	3.147 A	—	Table Exact Reported	main p.3 · Syntheses and Structures · Table 1
PMC-3-I unit-cell volumeMarked as a best value within this paper	V = 12257.2(10) A3	12257.2 A3	(10)	SI Table Exact Reported	SI p.S6 · Table S1 · Table S1