| Crystal data |
| Chemical formula |
C9H17N2
+·C7H6NO2
−
|
C9H17N2
+·C7H3N2O6
−
|
C9H17N2
+·C7H3N2O7
−
|
|
M
r
|
289.37 |
364.36 |
380.36 |
| Crystal system, space group |
Orthorhombic, P212121
|
Monoclinic, P21/n
|
Monoclinic, P21/n
|
| Temperature (K) |
200 |
200 |
200 |
|
a, b, c (Å) |
8.0986 (4), 12.9213 (6), 13.7344 (7) |
6.0197 (4), 19.6228 (13), 14.3866 (8) |
6.1537 (3), 19.1541 (14), 14.5527 (11) |
| α, β, γ (°) |
90, 90, 90 |
90, 98.078 (5), 90 |
90, 98.343 (6), 90 |
|
V (Å3) |
1437.23 (12) |
1682.53 (18) |
1697.2 (2) |
|
Z
|
4 |
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.09 |
0.11 |
0.12 |
| Crystal size (mm) |
0.40 × 0.26 × 0.24 |
0.30 × 0.13 × 0.08 |
0.30 × 0.13 × 0.10 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Gemini-S CCD-detector |
Oxford Diffraction Gemini-S CCD-detector |
Oxford Diffraction Gemini-S CCD-detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2014 ▸) |
Multi-scan (CrysAlis PRO; Agilent, 2014 ▸) |
Multi-scan (CrysAlis PRO; Agilent, 2014 ▸) |
|
T
min, T
max
|
0.93, 0.99 |
0.90, 0.99 |
0.920, 0.990 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
7372, 3324, 2847 |
7082, 3311, 2561 |
7800, 3339, 2347 |
|
R
int
|
0.031 |
0.024 |
0.034 |
| (sin θ/λ)max (Å−1) |
0.687 |
0.617 |
0.617 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.044, 0.098, 1.07 |
0.045, 0.109, 1.02 |
0.058, 0.123, 1.03 |
| No. of reflections |
3324 |
3311 |
3339 |
| No. of parameters |
199 |
245 |
263 |
| No. of restraints |
3 |
3 |
3 |
| 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) |
0.20, −0.25 |
0.18, −0.22 |
0.29, −0.29 |
