The values of M, V_m and ρ for compounds 1–7.

	M/g mol−1	V m/Å3		ρ cal/g cm−3
		B3LYP	B3PW91	B3LYP	B3PW91
1	196.13	191.17	190.93	1.766	1.775
2	213.16	222.94	223.67	1.819	1.816
3	255.20	269.28	270.48	1.687	1.680
4	270.21	284.85	286.05	1.675	1.668
5	285.23	301.49	302.11	1.662	1.659
6	300.24	316.25	317.26	1.661	1.653
7	314.31	349.24	349.58	1.640a

^aThe value was obtained from X-ray data.