Table 5 Crystal data and structure refinement for [Gly]ClO4 and [Ala]NO3.
From: Insensitive ionic bio-energetic materials derived from amino acids
Crystal | [Gly]ClO4 | [Ala]NO3 |
|---|---|---|
Empirical formula | C2H6ClNO6 | C3H7N2O5 |
Formula weight/g mol−1 | 175.53 | 151.11 |
T/K | 293 | 293 |
Crystal system | Monoclinic | Orthorhombic |
Space group | P21/c | P212121 |
a/Å | 5.1759(2) | 5.6597(3) |
b/Å | 16.2326(5) | 7.4660(5) |
c/Å | 7.5140(3) | 16.1333(9) |
α | 90 | 90 |
β | 101.868(4) | 90 |
γ | 90 | 90 |
V/Å3 | 617.82(4) | 681.72(7) |
Z | 4 | 4 |
ρ/g cm–3 | 1.887 | 1.472 |
μ/mm–1 | 0.595 | 1.256 |
F(000) | 360.0 | 316.0 |
λKα/Ǻ | 0.71073 (Mo) | 1.54184 (Cu) |
Reflns | 7843 | 2364 |
Rint Independent reflections | 0.0309 | 0.0604 |
S on F2 | 1.172 | 1.133 |
Params | 93 | 98 |
R 1 (I > 2σ (I))a | 0.0382 | 0.0778 |
wR 2 (I > 2σ (I))b | 0.0946 | 0.2187 |
R 1 (all data)a | 0.0422 | 0.0830 |
wR 2 (all data)b | 0.0969 | 0.2296 |
