Skip to main content

Table 1 Selected crystal structure data

From: A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

Compound I II IIIa IIIb IV
Formula C23H16N2O2 C25H18N2O2 C27H20N2O2 C27H20N2O2 C28H22N2O2
F. Wt. 352.38 378.41 404.45 404.45 418.48
Space group P21 P21/n P21/c C2/c P21/c
a (Å) 10.352(1) 14.384 10.07(3) 20.349(2) 8.610(4)
b (Å) 7.212(1) 8.214 23.91(5) 10.095(2) 12.780(5)
c (Å) 13.320(1) 17.365 9.50(5) 21.338(2) 20.458(8)
α (deg) 90 90 90 90 90
β(deg) 110.33(1) 105.53(1) 110.4(2) 99.06(2) 101.72(3)
γ (deg) 90 90 90 90 90
Z/Z’ 2/1 4/1 4/1 8/1 4/1
V (Å3) 932.49 1976.7(2) 2144(13) 4328.6(10) 2204.19(16)
R/Rw 0.043/0.126 0.041/0.114 0.089/0.207 0.062/0.159 0.043/0.084
CCDC Dep/Ref code 1009944 1009945 DOQNAY01 DOQNAY 1009946