Journal of Crystallography / 2014 / Article / Tab 1

Research Article

Molecular Structure and Crystal Packing of n-Type Semiconducting Material 3′,3′-(1,4-Phenylene)bis{2′-(4′′-trifluoromethyl)phenyl}acrylonitrile

Table 1

Crystallographic data.

Empirical formulaC26H14F6N2
Formula weight468.39
Temperature90 K
Wavelength0.71073 Å
Crystal systemTriclinic
Space groupP −1 (number 2)
Unit cell dimensions = 6.841(7) Å
= 8.712(8) Å
= 17.874(17) Å
Volume1031.5(17) Å3
2
Density (calculated)1.508 g cm−1
Absorption coefficient0.127 mm
(000)476
Crystal size0.30 × 0.15 × 0.10 mm
Theta range for data collection2.852 to 25.03°
Index ranges−8 ≤ ≤ 8, −10 ≤ ≤ 10, 0 ≤ ≤ 21
Reflections collected3627
Independent reflections3627 (int) = 0.0424
Reflections > 2.0 sigma() 2043
Completeness to theta = 25.03°99.5%
Absorption correctionEmpirical
Refinement methodFull-matrix least-squares on
Data/restraints/parameters3627/0/308
Goodness-of-fit on 0.964
Final indices > 2 sigma() = 0.0602, = 0.1433
indices (all data) = 0.1015, = 0.1553
Largest diff. peak and hole0.510 and −0.306 eÅ−3

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