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Table 5 Selected, comparative molecular geometry parameters for the five structures; X denotes X-ray results, C the results from the computational study

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

Parameter I(X) I(C) II(X) II(C) IIIa(X) IIIa(C) IIIb(X) IIIb(C) IV(X) IV(C)
C(1)-O(1) 1.433 1.449 1.413 1.428 1.39 1.457 1.415 1.437 1.432 1.455
C(1)-C(4) 1.463 1.488 1.474 1.483 1.47 1.480 1.464 1.487 1.479 1.480
O(1)-C(2) 1.364 1.372 1.370 1.376 1.33 1.369 1.362 1.370 1.365 1.369
C(2)-C(3) 1.474 1.475 1.457 1.457 1.51 1.473 1.447 1.458 1.480 1.473
C(3)-C(4) 1.497 1.494 1.467 1.475 1.49 1.488 1.464 1.472 1.476 1.488
C(2) = C(5) 1.350 1.376 1.367 1.393 1.32 1.376 1.379 1.393 1.363 1.377
C(3) = C(8) 1.348 1.370 1.389 1.408 1.36 1.371 1.397 1.409 1.363 1.373
C(4) = C(21) 1.344 1.363 1.357 1.371 1.37 1.376 1.360 1.390 1.362 1.376
O(1)-C(2) = C(5) 115.8 118.4 114.2 115.1 119.3 118.8 113.0 115.2 116.3 118.5
C(3)-C(2) = C(5) 134.8 132.0 134.1 133.4 130.5 131.5 136.1 133.5 134.9 131.7
O(1)-C(2)-C(3) 109.4 109.3 110.7 110.7 110.1 109.3 110.1 110.4 106.7 109.4
C(2)-C(3) = C(8) 126.7 125.9 125.3 125.9 128.0 103.5 126.5 105.5 125.0 126.3
C(4)-C(3) = C(8) 128.4 128.6 129.7 128.8 127.4 127.7 127.4 128.9 128.8 127.6
C(2)-C(3)-C(4) 102.8 103.2 105.0 105.3 100.7 103.5 105.7 105.5 103.7 103.6
C(3)-C(4) = C(21) 131.1 131.3 131.6 131.8 131.9 130.6 129.7 130.7 131.6 130.9
C(1)-C(4) = C(21) 122.7 123.3 119.4 119.4 121.7 124.2 121.6 120.1 123.1 123.9
C(1)-C(4)-C(3) 105.2 104.7 106.9 107.0 106.2 104.9 106.7 107.0 106.1 105.0
C(4)-C(1)-O(1) 107.0 106.3 107.4 106.9 107.0 106.3 107.0 106.3 107.1 106.3
C(1)-O(1)-C(2) 109.6 109.2 109.5 109.6 111.2 109.0 110.1 109.9 109.4 109.2
O(1)-C(2) = C(5)-C(6) −0.9 −5.9 −2.1 −9.7 −6.2 −6.3 −2.3 −9.6 −6.8 −6.1
C(3)-C(2) = C(5)-C(7) −4.3 −2.4 3.0 −3.4 −8.7 −2.1 1.8 −3.4 −10.4 −1.8
C(2)-C(3) = C(8)-C(9) 6.3 −2.9 −39.0 −40.3 6.3 −3.3 −40.3 −39.9 −10.6 −3.9
C(4)-C(3) = C(8)-C(15) −3.7 −11.3 −35.7 −38.3 −11.0 −12.3 −30.4 −33.3 −2.2 −13.2
C(3)-C(4) = C(21)-C(23) 2.3 4.7 0.9 0.9 19.4 16.8 −12.0 −15.2 9.0 17.9
C(1)-C(4) = C(21)-C(22) 14.0 14.0 −12.0 −12.0 23.3 22.5 −29.3 −31.4 16.3 23.1
  1. ESD’s for Experimental data are provided in the Cif files in the ESI. Distances are in Ångstroms and angles in degrees.