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Table 1 Crystallographic data for structures 1a - 7a

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 5TPCAMPY (1a) TPCAMPY (2a) TDCAMPY (3a) 5TPCCYT (4a) 5TPCBA (5a) 5TPC2NPY (6a) 5TPCACR (7a)
Empirical Formula C6 H9 N3, 2(C5 H3 Cl S) C6 H10 N3, C5 H3 O2 S C6 H9 N3, C6 H4 O4 S C4 H6 N3 O, C4 H5 N3 O, C5 H2 Cl O2 S C12 H11 N5, C5 H3 Cl O2 S C5 H7 N2, C5 H2 Cl O2 S C13 H9 N, C5 H3 Cl O2 S
Formula weight 448.35 251.31 295.32 384.81 387.85 256.71 341.81
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 Monoclinic Monoclinic Triclinic Triclinic Monoclinic Triclinic
Space group P21/c P21/c P21/c P-1 P-1 P21/c P-1
a (Å) 7.9724(3) 6.5830(2) 7.6474(3) 7.2399(1) 4.9941(3) 8.4777(8) 7.6417(1
b (Å) 11.4924(3) 25.0842(7) 23.8704(7) 7.4140(1) 11.3127(7) 12.4062(12) 8.8984(2)
c (Å) 21.6804(7) 9.6092(3) 14.7634(5) 17.4125(3) 16.3754(9) 11.9771(10) 12.1882(2)
α(º) 90 90 90 89.751(1) 106.595(4) 90 73.569(1)
β (º) 96.742(2) 128.170(2) 92.372(2) 88.462(1) 92.393(4) 111.541(6) 87.200(1)
γ (º) 90 90 90 61.449(1) 100.126(4) 90 86.598(1)
V (Å3) 1972.67(11) 1247.48(7) 2692.70(16) 820.65(2) 868.66(9) 1171.72(19) 793.09(2)
Z 4 4 8 2 2 4 2
Final R1 index [I > 2σ(I)] 0.0390 0.0757 0.0451 0.0444 0.0585 0.0398 0.0401
wR2 (all data) 0.0891 0.2970 0.1570 0.1331 0.1345 0.1242 0.1070
Largest difference in peak and hole (e Å-3) -0.19, 0.16 -0.57, 0.90 -0.23, 0.27 -0.54, 0.70 -0.23, 0.46 -0.49, 0.82 -0.21, 0.18