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Table 2 Crystallographic data for Structures 8b-14b

From: Design of co-crystals/salts of some Nitrogenous bases and some derivatives of thiophene carboxylic acids through a combination of hydrogen and halogen bonds

Sample code 5TPC44BIPY (8b) TPC44BIPY (9b) 5TPC44TMBP (10b) TPC44TMBP (11b) TDC44TMBP (12b) 5TPC44BIPZ (13b) 5TPC44PYNO (14b)
Empirical Formula C10 H8 N2, 2(C5 H3 Cl O2 S) C10 H8 N2, 2(C5 H4 O2 S) C13 H14 N2, 2(C5 H3 Cl O2 S) C13 H15 N2, C5 H4 O2 S, C5 H3 O2 S C13 H16 N2, C6 H4 O4 S, C6 H2 O4 S C10 H22 N2, 2(C5 H3 Cl O2 S), 2(C5 H2 Cl O2 S) C10 H8 N2 O2, 2(C5 H3 Cl O2 S)
Formula weight 481.37 412.49 523.45 454.57 542.59 818.66 513.37
Temp, K 296 296 296 296 296 296 296
λ (Å) 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073
Crystal system Monoclinic Orthorhombic Monoclinic Orthorhombic Monoclinic Triclinic Monoclinic
Space group P21/c Pbcn C2 Pna21 P21/m P-1 P21/c
a (Å) 3.8843(1) 26.1893(5) 24.9390(4) 16.8789(4) 6.9798(1) 8.3133(1) 6.8923(5)
b (Å) 28.0949(5) 7.4673(2) 4.7213(1) 5.9661(1) 18.8881(4) 9.5054(1) 13.0669(8)
c (Å) 9.6835(2) 10.0668(2) 10.4626(2) 22.7337(5) 9.8801(2) 11.9923(2) 11.9438(7)
α(º) 90 90 90 90 90 90.270(1) 90
β (º) 105.086(1) 90 93.980(2) 90 110.087(1) 105.535(1) 95.316(5)
γ (º) 90 90 90 90 90 97.778(1) 90
V (Å3) 1020.33(4) 1968.70(8) 1228.94(4) 2289.31(8) 1223.31(4) 903.79(2) 1071.04(12)
Z 2 4 2 4 2 1 2
Final R1 index [I > 2σ(I)] 0.0385 0.0400 0.0371 0.0608 0.0335 0.0400 0.0452
wR2 (all data) 0.1040 0.1258 0.1061 0.1904 0.0909 0.1519 0.1336
Largest difference in peak and hole (e Å-3) -0.18, 0.33 -0.27, 0.17 -0.21, 0.22 -0.42, 0.66 -0.22, 0.20 -0.27, 0.34 -0.33, 0.27