| Crystal data |
| Chemical formula |
C8H16N42C6H5BrO |
|
M
r
|
514.27 |
| Crystal system, space group |
Orthorhombic, F
d
d2 |
| Temperature (K) |
173 |
|
a, b, c () |
20.693(2), 21.7954(18), 9.4649(9) |
|
V (3) |
4268.8(7) |
|
Z
|
8 |
| Radiation type |
Mo K
|
| (mm1) |
3.82 |
| Crystal size (mm) |
0.29 0.27 0.23 |
| |
| Data collection |
| Diffractometer |
Stoe IPDS II two-circle |
| Absorption correction |
Multi-scan (MULABS; Spek, 2009 ▸; Blessing, 1995 ▸) |
|
T
min, T
max
|
0.847, 0.972 |
| No. of measured, independent and observed [I > 2(I)] reflections |
5997, 1996, 1833 |
|
R
int
|
0.062 |
| (sin /)max (1) |
0.608 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.032, 0.069, 1.01 |
| No. of reflections |
1996 |
| No. of parameters |
132 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
0.24, 0.41 |
| Absolute structure |
Flack x determined using 792 quotients [(I
+)(I
)]/[(I
+)+(I
)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.003(16) |
