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. 2015 Oct 20;7(1):628–641. doi: 10.1039/c5sc03114a

Table 4. X-ray crystallographic data for compounds 1–5.

1 2 3 4 5
Empirical formula C15H31B2NO4 C37H49MgN3O C74H98Mg2N6O2 C40H64MgBN3O2 C102H132BMg2N6O2
FW (g mol–1) 311.03 1152.20 1152.20 654.06 1533.57
Crystal system Triclinic Monoclinic Monoclinic Monoclinic Monoclinic
Space group P1 P21/n P21/n P21/c Cc
a (Å) 6.3072(1) 12.7410(2) 22.7470(2) 13.7058(2) 12.3279(5)
b (Å) 12.4643(3) 12.9480(2) 13.2640(1) 13.1659(2) 30.1877(9)
c (Å) 12.5184(3) 20.7600(3) 24.9170(2) 22.9509(3) 26.5175(11)
α (°) 101.1406(10) 90 90 90 90
β (°) 100.1735(10) 92.575(1) 115.512(1) 96.1770(10) 102.622(2)
γ (°) 103.8021(12) 90 90 90 90
Density (Mg m–3) 1.133 1.118 1.128 1.055 1.058
Z 2 4 4 4 4
μ (Mo Kα) (mm–1) 0.078 0.083 0.084 0.077 0.074
Reflections collected 16 086 58 058 113 992 76 184 35 060
Independent reflections 3190 7818 15 492 9431 14 727
R int 0.0465 0.0658 0.0685 0.0814 0.1401
R 1, wR2 [I > 2σ(I)] 0.0495, 0.1087 0.0569, 0.1247 0.0561, 0.1192 0.0498, 0.1103 0.0771, 0.1602
R Indices (all data) 0.0613, 0.1137 0.0837, 0.1347 0.1025, 0.1405 0.0894, 0.1273 0.1605, 0.1978