Table 1.

Theoretical and experimental parameters of 2BT compound.

Structural parameters	Monomer	Exp	Dimer	Structural parameters	Monomer	Exp	Dimer
Bond Length(Å)
O1-C15	1.209	1.229(2)	1.226	C6-C8	1.383	1.372(2)	1.394
O2-H3	0.968	0.86(2)	0.999	C8-H9	1.083	0.950	1.082
O2-C15	1.358	1.316(2)	1.316	C8-C10	1.407	1.405(2)	1.395
C4-C15	1.467	1.466(2)	1.474	C10-H11	1.084	0.950	1.083
C4-S16	1.757	1.740(2)	1.735	C10-C12	1.386	1.375(2)	1.403
C4-O17	1.364	1.405(4)	1.378	C12-H13	1.083	0.950	1.083
C5-C6	1.408	1.404(2)	1.408	C12-C14	1.398	1.400(2)	1.391
C5-O14	1.418	1.412(2)	1.416	C14-S16	1.750	1.732(1)	1.753
C5-O17	1.430	1.548(4)	1.424	C17-H18	1.081	0.950	1.081
C6-H7	1.084	0.950	1.083	RMSD	0.0792	-	0.0811
Bond Angles(°)
H3-O2-C15	106.678	111(1)	110.397	H11-C10-C12	119.396	119.4	119.089
C15-C4-S16	118.623	117.8(1)	119.194	C10-C12-H13	120.711	120.9	120.141
C15-C4-C17	128.288	123.2(2)	127.622	C10-C12-C14	118.353	118.3(1)	118.146
S16-C4-C17	113.087	119.1(2)	113.182	H13-C12-C14	120.934	120.8	121.439
C6 -C5-C14	119.101	119.1(1)	119.086	C5-C14-C12	121.298	121.2(1)	121.636
C6-C5-C17	129.125	127.1(2)	129.069	C5-C14-S16	111.748	112.8(1)	111.479
C14C5-C17	111.773	113.8(2)	111.844	C12-C14-S16	126.953	126.0(1)	126.884
C5-C6-H7	119.842	120.3	120.063	O1-C15-O2	122.660	124.0(1)	125.215
C5-C6-C8	119.469	119.5(1)	119.400	O1-C15-C4	124.979	121.5(1)	121.362
H7-C6-C8	120.688	120.3	120.536	O2-C15-C4	112.360	114.6(1)	113.422
C6-C8-H9	119.897	119.5	119.706	C4-S16-C14)	90.428	90.25(7)	90.761
C6-C8-C10	120.666	120.9(1)	120.598	C4-C17-C5	112.962	104.0(2)	112.732
H9-C8-C10	119.436	119.6	119.695	C4-C17-H18	122.671	128.0	122.384
C8-C10-H11	119.493	119.5	119.778	C5-C17-H18	124.366	128.0	124.883
C8-C10-C12	121.110	121.1(1)	121.131	RMSD	2.8355	-	2.5555