| Crystal data |
| Chemical formula |
C4H12NO+·C7H5N2O4
−
|
C6H16NO+·C7H5N2O4
−
|
C4H12NO3
+·C7H5N2O4
−
|
|
M
r
|
271.27 |
299.33 |
303.27 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, C2/c
|
Monoclinic, P21/c
|
| Temperature (K) |
120 |
120 |
120 |
|
a, b, c (Å) |
6.6816 (2), 22.8286 (8), 8.6570 (3) |
21.1138 (5), 12.3635 (5), 13.1909 (4) |
13.6269 (6), 9.4976 (3), 10.2042 (4) |
| β (°) |
104.551 (2) |
120.627 (2) |
90.355 (2) |
|
V (Å3) |
1278.11 (7) |
2963.02 (17) |
1320.63 (9) |
|
Z
|
4 |
8 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.11 |
0.10 |
0.13 |
| Crystal size (mm) |
0.22 × 0.10 × 0.06 |
0.62 × 0.26 × 0.10 |
0.38 × 0.22 × 0.09 |
| |
| Data collection |
| Diffractometer |
Bruker–Nonius Roper CCD camera on κ-goniostat |
Bruker–Nonius Roper CCD camera on κ-goniostat |
Bruker–Nonius Roper CCD camera on κ-goniostat |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2007 ▸) |
Multi-scan (SADABS; Sheldrick, 2007 ▸) |
Multi-scan (SADABS; Sheldrick, 2007 ▸) |
|
T
min, T
max
|
0.847, 1.000 |
0.652, 0.746 |
0.656, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
9689, 2911, 2380 |
18353, 3406, 2349 |
16747, 3027, 2183 |
|
R
int
|
0.043 |
0.065 |
0.069 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.651 |
0.651 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.054, 0.123, 1.07 |
0.050, 0.135, 1.02 |
0.048, 0.122, 1.04 |
| No. of reflections |
2911 |
3406 |
3027 |
| No. of parameters |
186 |
208 |
214 |
| No. of restraints |
4 |
5 |
8 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.32 |
0.24, −0.33 |
0.31, −0.26 |
