| | |
Unit cell parameters
|
RMSD*
|
|---|
|
Crystal
|
Method
|
a
(Å)
|
b
(Å)
|
c
(Å)
|
β
(°)
|
(Å)
|
|
I
|
Exptl.
|
10.352
|
7.212
|
13.320
|
110.3
| |
| |
DFT-D
|
10.027
|
7.169
|
13.419
|
110.4
|
0.257
|
| |
Deviation (%)
|
−3.1
|
−0.6
|
0.7
|
0.0
| |
|
II
|
Exptl.
|
14.384
|
8.214
|
17.365
|
105.5
| |
| |
DFT-D
|
14.378
|
8.282
|
17.373
|
105.4
|
0.071
|
| |
Deviation (%)
|
0.0
|
0.8
|
0.0
|
−0.2
| |
|
IIIa
|
Exptl.
|
10.070
|
23.910
|
9.500
|
110.4
| |
| |
DFT-D
|
10.160
|
23.357
|
9.458
|
109.6
|
0.190
|
| |
Deviation (%)
|
0.9
|
−2.3
|
−0.4
|
−0.7
| |
|
IIIb
|
Exptl.
|
20.349
|
10.095
|
21.338
|
99.1
| |
| |
DFT-D
|
20.126
|
10.081
|
21.242
|
98.1
|
0.163
|
| |
Deviation (%)
|
−1.1
|
−0.1
|
−0.5
|
−1.0
| |
|
IV
|
Exptl.
|
8.610
|
12.780
|
20.458
|
101.7
| |
| |
DFT-D
|
8.626
|
12.709
|
20.344
|
102.1
|
0.104
|
| |
Deviation (%)
|
0.2
|
−0.6
|
−0.6
|
0.4
| |
- *The RMSD is the root mean squared deviation in the atomic positions of a matching cluster of 15 molecules in the experimental and optimised crystals according to the crystal similarity tool in the Mercury software program16.
