| Chemical formula |
C15H11Br N2O4
|
C15H10F3 N2O4
|
C12H9N4O4
|
C17H13NO6
|
C12H9N4O4
|
| API |
CU (1a) |
CU (1a) |
CU (1a) |
CU (1a) |
CU (1a) |
| Coformer |
2-Amino-3-bromopyridine (1b) |
2-Amino-5-(trifluoromethyl)pyridine (1c) |
2-Amino-6-methylpyridine (1d) |
p-Aminobenzoic acid (1e) |
Amitrole (1f) |
|
Mr |
363.17 |
352.27 |
298.29 |
327.28 |
273.23 |
| Temperature (K) |
293 (2) |
293 (2) |
293 (2) |
298 (2) |
298 (2) |
| Wavelength (Å) |
1.54178 |
1.54178 |
1.54178 |
1.54178 |
1.54178 |
| Crystal system |
Triclinic |
Monoclinic |
Monoclinic |
Monoclinic |
Orthorhombic |
| Space group |
P
1
|
C2/c
|
P21/c
|
P21/n
|
Pna2 |
| Unit-cell dimensions |
|
a (Å) |
5.1722 (4) |
28.3874 (10) |
8.5818 (3) |
11.6158 (3) |
26.172 (3) |
|
b (Å) |
11.4102 (9) |
4.9666 (2) |
21.8411 (7) |
7.6829 (2) |
3.9741 (4) |
|
c (Å) |
12.6516 (11) |
21.3260 (7) |
7.7116 (2) |
16.7602 (4) |
11.4267 (11) |
| α (°) |
76.401 (4) |
90 |
90 |
90 |
90 |
| β (°) |
85.975 (4) |
95.807 (2) |
95.2730 (10) |
103.2790 |
90 |
| γ (°) |
80.371 (4) |
90 |
90 |
90 |
90 |
| Volume (Å3) |
715.12 (10) |
2991.30 (19) |
1439.31 (8) |
1455.74 (6) |
1188.5 (2) |
|
Z
|
2 |
8 |
4 |
4 |
4 |
| Density (calc.) (Mg m−3) |
1.687 |
1.564 |
1.377 |
1.493 |
1.527 |
| Absorption coefficient (mm−1) |
4.116 |
1.204 |
0.836 |
0.971 |
1.007 |
|
F(000) |
364 |
1440 |
624 |
680 |
564 |
| Crystal size (mm) |
0.09 × 0.12 × 0.22 |
0.09 × 0.11 × 0.16 |
0.04 × 0.09 × 0.23 |
0.14 × 0.15 × 0.37 |
0.03 × 0.05 × 0.15 |
| Theta range (°) |
3.596–68.233 |
3.129–68.243 |
4.048–68.284 |
6.368–68.176 |
3.377–68.230 |
| Index ranges |
−6 ≤ h ≤ 6 |
−34 ≤ h ≤ 34 |
−10 ≤ h ≤ 10 |
−13 ≤ h ≤ 13 |
−28 ≤ h ≤ 31 |
| −13 ≤ k ≤ 13 |
−5 ≤ k ≤ 5 |
−26 ≤ k ≤ 26 |
−9 ≤ k ≤ 9 |
−4 ≤ k ≤ 4 |
| −15 ≤ l ≤ 15 |
−25 ≤ l ≤ 25 |
−9 ≤ l ≤ 9 |
−20 ≤ l ≤ 20 |
−13 ≤ l ≤ 10 |
| Reflections collected |
19435 |
40009 |
38838 |
19255 |
4874 |
| Independent reflections |
2599 (R
int = 0.0543) |
2718 (R
int = 0.0337) |
2643 (R
int = 0.0700) |
2642 (R
int = 0.0276) |
1763 (R
int = 0.0948) |
| Completeness (%) |
99.7 |
99.5 |
99.9 |
99.2 |
96.0 |
| Refinement method |
Full-matrix least-squares on F
2
|
Full-matrix least-squares on F
2
|
Full-matrix least-squares on F
2
|
Full-matrix least-squares on F
2
|
Full-matrix least-squares on F
2
|
| Data/restraints/parameters |
2599/0/201 |
2718/0/231 |
2643/0/209 |
2642/0/219 |
1763/1/194 |
| Goodness-of-fit on F
2
|
1.086 |
1.037 |
1.089 |
1.057 |
1.063 |
| Final R indices [I > 2σ (I)] |
R1 = 0.0372, wR2 = 0.0916 |
R1 = 0.0315, wR2 = 0.0930 |
R1 = 0.0467, wR2 = 0.1196 |
R1 = 0.0385, wR2 = 0.1073 |
R1 = 0.0710, wR2 = 0.1514 |
|
R indices (all data) |
R1 = 0.0450, wR2 = 0.0976 |
R1 = 0.0327, wR2 = 0.0942 |
R1 = 0.0586, wR2 = 0.1277 |
R1 = 0.0411, wR2 = 0.1099 |
R1 = 0.1295, wR2 = 0.1761 |
| Extinction coefficient |
0.0043 (6) |
0.0022 (2) |
0.0073 (8) |
NA |
0.4 (9) |
| Largest difference peak, hole (e Å−3) |
0.435, −0.406 |
0.684, −0.650 |
0.411, −0.239 |
0.282, −0.231 |
NA |
| CCDC No. |
2156930 |
2156932 |
2156931 |
2233348 |
2156927 |
