. Author manuscript; available in PMC: 2010 Jan 1.

Published in final edited form as: Cryst Growth Des. 2009;9(1):432–441. doi: 10.1021/cg8006712

Table 1.

Crystallographic data for 1a–1b, 2a–2c, 3a, and 3c.

	1a	1b	2a	2b	2c	3a	3c
Empirical formula	C₄₁H₃₈I₂N₈O₄	C₁₇H₁₁F₄IN₄O₂	C₁₇H₁₅IN₄O₂	C₁₇H₁₁F₄IN₄O₂	C₁₇H₁₁F₄BrN₄O₂	C₂₀H₁₇IN₄O₃	C₂₀H₁₃BrF₄N₄O₃
MW	960.59	506.20	434.23	506.20	459.21	488.28	513.25
Color, Habit	colorless block	pink plate	colorless, block	colorless, needle	colorless, prism	colorless, needle	colorless, plate
Crystal system	Triclinic	Monoclinic	Triclinic	Monoclinic	Monoclinic	Triclinic	Triclinic
Space group, Z	P-1, 1	P2(1)/n, 4	P-1, 2	P2(1)/c, 4	P2(1)/c, 4	P-1, 2	P-1, 2
a, Å	6.5689(2)	6.6313(15)	7.9304(7)	3.9153(4)	3.78950(10)	6.7820(5)	6.8878(2)
b, Å	9.5508(4)	34.494(8)	10.0937(9)	24.016(2)	24.2190(7)	8.9813(7)	7.4613(2)
c, Å	16.4413(6)	7.6535(18)	11.1149(10)	18.1909(15)	18.1436(5)	16.6932(11)	19.6275(7)
α, °	102.542(2)	90.00	109.850(3)	90	90	103.905(4)	80.331(2)
β, °	99.117(2)	103.151(16)	96.640(4)	92.995(4)	93.6890(10)	95.254(4)	88.064(2)
γ, °	96.534(2)	90.00	96.096(4)	90	90	100.313(5)	77.591(2)
Volume, Å³	982.34(6)	1704.8(7)	821.10(13)	1708.1(2)	1665.68(8)	961.37(12)	971.13(5)
Density, g/cm³	1.624	1.972	1.756	1.968	1.831	1.687	1.755
Temperature, K	293(2)	173(2)	153(2)	153(2)	293(2)	293(2)	293(2)
X-ray wavelength	0.71073	0.71073	0.71073	0.71073	0.71073	0.71073	0.71073
µ mm⁻¹	1.653	1.943	1.968	1.939	1.939	1.695	2.187
θ _min, °	3.18	1.18	1.97	2.78	3.36	2.39	2.11
θ _max, °	27.50	28.76	27.48	27.13	27.12	27.62	27.10
Reflections
collected	38388	12690	25406	40104	42293	39877	24991
independent	4495	4007	3768	3737	3662	4426	4292
observed	4183	2586	3473	2924	3227	3039	3946
Threshold expression	>2σ(I)	>2σ(I)	>2σ(I)	>2σ(I)	>2σ(I)	>2σ(I)	>2σ(I)
R₁ (observed)	0.0217	0.0664	0.0360	0.0433	0.0243	0.0745	0.0246
wR₂ (all)	0.0536	0.1768	0.0966	0.1189	0.0655	0.1928	0.0968