. 2022 Mar 15;13(3):292. doi: 10.3390/insects13030292

Table 1.

Single-crystal X-ray crystallography data obtained for insecticides, and corresponding experimental conditions.

Compound	Fenthrin	Β-Cyfluthrin, rac-A	Β-Cyfluthrin, rac-B	Etofenprox	α-Cypermethrin	λ–Cyhalothrin		Thiacloprid
Polymorph	I	I	I	I	I	I	II	I	II
CCDC No.	2142944	2142946	2142945	2142943	2142947	2142941	2142942	2142940	2142939
Formula	C₂₃H₂₂ClF₃O₂	C₂₂H₁₈Cl₂FNO₃		C₂₅H₂₈O₃	C₂₂H₁₉Cl₂NO₃	C₂₃H₁₉ClF₃NO₃		C₁₀H₉ClN₄S
M_w, g/mol	422.87	434.27		376.50	416.30	449.85		252.72
Space Group	C2/c	P2₁/c	$P \bar{1}$	$P \bar{1}$	P2₁/n	C2/c	P2₁/n	P2₁/c	P2₁/c
Z, Z’	8, 2	4, 1	2, 1	2, 1	4, 1	8,1	4,1	4, 1	8, 2
a, Å	35.061 (3)	15.4332 (8)	6.5099 (16)	10.3004 (8)	11.497 (2)	34.273 (2)	11.8222 (9)	7.4438 (14)	7.0305 (3)
b, Å	7.1704 (5)	7.5413 (4)	11.086 (3)	10.5102 (8)	13.712 (2)	6.9368 (5)	14.3037 (11)	18.305 (3)	35.2105 (13)
c, Å	17.1168 (12)	19.3706 (10)	14.333 (3)	10.6408 (8)	12.972 (2)	18.3172 (12)	12.5427 (10)	8.2436 (15)	9.0164 (3)
α, °	90	90	94.487 (10)	86.176 (3)	90	90	90	90	90
β, °	99.999 (3)	112.348 (2)	96.984 (11)	63.403 (3)	98.349 (2)	101.2360 (10)	97.1020 (10)	95.439 (6)	98.2269 (11)
ɣ, °	90	90	99.455 (11)	87.263 (3)	90	90	90	90	90
V, Å³	4237.8 (5)	2085.14 (19)	1007.7 (4)	1027.56 (14)	2023.2 (6)	4271.3 (5)	2104.7 (3)	1118.21 (4)	2209.02 (14)
D_c, g/cm³	1.326	1.383	1.431	1.217	1.367	1.399	1.420	1.501	1.520
μ, mm⁻¹	0.222	0.343	0.355	0.078	0.344	0.230	0.233	0.504	0.510
2θ range, °	2.36–28.30	2.18–28.33	1.87–26.97	1.94–28.32	2.174–28.317	1.211–28.288	2.169–28.316	2.23–26.00	2.31–28.30
T, K	200	201	295	100	100	100	100	201	200
Total Reflections	5187	5176	4015	5085	5045	5297	5246	2714	5478
Observed Reflections	2595	3318	1642	3319	4452	4208	43842	2811	4586
No. Parameters	265	264	264	256	255	282	282	145	289
R₁[I > 2σ(I)]	0.0735	0.0630	0.1579	0.0608	0.0349	0.0463	0.0502	0.0369	0.0401
wR₂ all data	0.2601	0.1731	0.4197	0.1506	0.0945	0.1276	0.1354	0.0946	0.1052
GoF	1.033	1.054	1.043	1.022	1.067	1.022	1.007	1.087	1.032

M_w = Molecular Mass, D_c = Crystallographic Density, μ = Absorption coefficient, GoF = Goodness of fit. Thiacloprid Form II and λ-Cyhalothrin Form I were previously reported [25,28].