| Crystal data |
| Chemical formula |
C24H22BrN3
|
C24H22ClN3
|
|
M
r
|
432.35 |
387.89 |
| Crystal system, space group |
Monoclinic, P21/n
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
|
a, b, c () |
8.9710(3), 9.3794(4), 24.9788(9) |
9.002(5), 10.097(5), 11.856(5) |
| , , () |
90, 99.002(2), 90 |
94.939(5), 108.204(5), 101.272(5) |
|
V (3) |
2075.89(14) |
991.3(8) |
|
Z
|
4 |
2 |
| Radiation type |
Mo K
|
Mo K
|
| (mm1) |
1.99 |
0.21 |
| Crystal size (mm) |
0.21 0.19 0.18 |
0.21 0.19 0.18 |
| |
| Data collection |
| Diffractometer |
Bruker Kappa APEXII |
Bruker Kappa APEXII |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2004 ▸) |
Multi-scan (SADABS; Bruker, 2004 ▸) |
|
T
min, T
max
|
0.967, 0.974 |
0.967, 0.974 |
| No. of measured, independent and observed [I > 2(I)] reflections |
51599, 3863, 2927 |
24808, 3685, 2918 |
|
R
int
|
0.040 |
0.026 |
| (sin /)max (1) |
0.606 |
0.606 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.041, 0.099, 1.10 |
0.037, 0.105, 1.05 |
| No. of reflections |
3863 |
3685 |
| No. of parameters |
253 |
253 |
| No. of restraints |
0 |
1 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
|
max, min (e 3) |
0.42, 0.58 |
0.19, 0.33 |
