Form | I | II | III | V a | VI | X b |
---|---|---|---|---|---|---|
References | [26] | [26] | [26] | This work | This work | |
CCDC refcode | PHBARB07 | PHBARB08 | PHBARB09 | – | – | LATMEA |
Space group | P21/n | P \(\overline{1}\) | P21/c | P21/n | P21/n | C2/c |
Z′ | 3 | 3 | 1 | 2 | 2 | 1 |
a (Ã…) | 10.70 | 10.74 | 9.55 | 12.76 | 14.67 | 12.67 |
b (Ã…) | 47.26 | 23.40 | 11.85 | 6.76 | 6.90 | 20.69 |
c (Ã…) | 6.80 | 6.72 | 10.81 | 26.85 | 23.03 | 10.25 |
α (°) | 90 | 91.0 | 90 | 90 | 90 | 90 |
β (°) | 94.2 | 94.5 | 111.6 | 98.8 | 94.1 | 118.5 |
γ (°) | 90 | 88.4 | 90 | 90 | 90 | 90 |
T exp (K) | 298 | 173 | 298 | 173 | 173 | 173 |
D (g cm−3) | 1.349 | 1.376 | 1.357 | 1.348 | 1.327 | d |
HBS | C-2Â +Â L-3 | C-2Â +Â L-3 | C-2 | C-3 | C-5 | C-1 |
[N o, N t] | [4/3, 4/3] | [4/3, 4/3] | [0, 2] | [4, 0] | [2, 1] | [0, 2] |
m.p. (°C) [26] | 176 | 174 | 168 | 160 | 156 | 126 |
E T,Cry/ΔE intra (kJ mol−1) | c/7.3 | c/7.5 | −118.3/3.9 | −122.4/13.1 | −114.9/3.7 | −118.3/8.0 |
E T,Σ (kJ mol−1) | −123.3 | −122.4 | −120.5 | −124.1 | −117.9 | −121.1 |
E T,Σ(A)/ΔE intra (kJ mol−1) | −143.1/8.9 | −141.4/8.7 | – | −120.9/8.5 | −128.3/0.3 | – |
E T,Σ(B)/ΔE intra (kJ mol−1) | −103.8/6.9 | −104.0/8.2 | – | −127.4/17.6 | −107.5/7.1 | – |
E T,Σ(C)/ΔE intra (kJ mol−1) | −122.9/6.0 | −121.9/5.5 | – | – | – | – |
Density order | 3rd | 1st | 2nd | 4th | 5th | d |
Stability order (RT) [26] | 1st | 2nd | 3rd | 4/5th | 4/5th | e |
Stability order (calc.)f | 2nd | 3rd | 1st | 6th | 4th | 5th |