| Crystal data |
| Chemical formula |
C12H10BrN5O3S2C3H7NO |
|
M
r
|
489.38 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c () |
9.1107(4), 9.9911(4), 11.6498(6) |
| , , () |
96.482(4), 107.802(4), 99.322(4) |
|
V (3) |
981.33(8) |
|
Z
|
2 |
| Radiation type |
Mo K
|
| (mm1) |
2.34 |
| Crystal size (mm) |
0.45 0.40 0.40 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur, Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) |
|
T
min, T
max
|
0.824, 1.000 |
| No. of measured, independent and observed [I > 2(I)] reflections |
52130, 5844, 5306 |
|
R
int
|
0.031 |
| (sin /)max (1) |
0.722 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.027, 0.061, 1.06 |
| No. of reflections |
5844 |
| No. of parameters |
268 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
0.76, 0.39 |
