Supplementary Material S3. Experimental and Optimised Unit Cell Parameters for the Materials

Supplementary Material S3. Experimental and optimised unit cell parameters for the materials examined using the Dreiding (Gasteiger charges) force field. Percentage deviations are shown in brackets. Deviations greater than 5% are shown in bold.

Material / Experimental unit cell parameters / Optimised unit cell parameters / lattice energy (kcal/mol)
a (Å) / b (Å) / c (Å) / α (0) / β (0) / γ (0) / a (Å) / b (Å) / c (Å) / α (0) / β (0) / γ (0)
Ibuprofen / 14.67 / 7.89 / 10.73 / 90.00 / 99.44 / 90.00 / 15.27
(-4.1%) / 7.71
(2.2%) / 10.72 (0.1%) / 90.00 (0.0 %) / 95.16 (4.3%) / 90.00 (0.0 %) / -115.43
Aspirin / 11.23 / 6.54 / 11.23 / 90.00 / 95.89 / 90.00 / 11.18 (0.4%) / 6.90
(-5.6%) / 11.5
(-2.1%) / 90.00 (0.0 %) / 97.36
(-1.5%) / 90.00 (0.0 %) / -125.44
Paracetamol - I / 7.09 / 9.26 / 11.66 / 90.00 / 97.67 / 90.00 / 7.50
(-5.8%) / 9.06
(2.2%) / 11.64 (0.1%) / 90.00 (0.0 %) / 97.84
(-0.2%) / 90.00 (0.0 %) / -140.82
Lactose monohydrate / 7.98 / 21.56 / 4.82 / 90.00 / 109.6 / 90.00 / 7.85 (1.6%) / 20.57 (4.6%) / 5.60
(-16.2%) / 90.00 (0.0 %) / 110.3
(-0.6%) / 90.00 (0.0 %) / -33.64
Adipic acid / 7.18 / 5.15 / 10.02 / 90.00 / 111.1 / 90.00 / 7.32
(-2.0%) / 5.02
(2.6%) / 10.56
(-5.4%) / 90.00 (0.0 %) / 108.4 (2.4%) / 90.00 (0.0 %) / -66.78
Sucrose / 7.72 / 8.68 / 10.82 / 90.00 / 103.00 / 90.00 / 7.98
(-3.4%) / 8.98
(-3.4%) / 11.23
(-3.8%) / 90.00 (0.0 %) / 104.9
(-1.8%) / 90.00 (0.0 %) / -6.92
Theophylline / 24.61 / 3.83 / 8.50 / 90.00 / 90.00 / 90.00 / 25.73
(-4.5%) / 3.94
(-3.0%) / 8.43
(0.9%) / 90.00 (0.0 %) / 90.00 / 90.00 (0.0 %) / -105.77
Phenacetin / 13.32 / 9.62 / 7.73 / 90.00 / 103.99 / 90.00 / 13.83
(-3.8%) / 9.48
(1.4%) / 7.94
(-2.8%) / 90.00 (0.0 %) / 106.3
(-2.3) / 90.00 (0.0 %) / -146.13
Tolbutamide / 20.16 / 14.95 / 6.79 / 90.00 / 97.83 / 90.00 / 24.94
(-23.0%) / 9.22
(-0.5%) / 6.38 (18.7%) / 90.00 (0.0 %) / 90.00 / 90.00 (0.0 %) / -303.92
Sulfadiazine / 13.68 / 5.82 / 14.80 / 90.00 / 115.04 / 90.00 / 13.67 (0.1%) / 5.99
(-2.9%) / 15.14
(-2.3%) / 90.00 (0.0 %) / 114.6 (0.4%) / 90.00 (0.0 %) / -260.00
Sulfathiazole - IV / 10.87 / 11.46 / 8.54 / 90.00 / 90.00 / 91.87 / 11.25
(-3.5%) / 11.53 9
(-0.6%) / 8.50
(0.5%) / 90.00 (0.0 %) / 90.00 (0.0 %) / 84.87 (7.6%) / -152.02