| Crystal data |
| Chemical formula |
C7H2Br3N |
C7H2Br3N |
C7H2Br3N |
C7H2Br3N |
|
M
r
|
339.83 |
339.83 |
339.83 |
339.83 |
| Crystal system, space group |
Monoclinic, P21/m
|
Orthorhombic, P
n
m
a
|
Orthorhombic, P
n
m
a
|
Orthorhombic, P
n
m
a
|
| Temperature (K) |
173 |
173 |
173 |
173 |
|
a, b, c (Å) |
4.8742 (15), 10.247 (3), 8.683 (3) |
13.6183 (13), 10.2147 (10), 12.4754 (12) |
20.399 (4), 10.2167 (18), 12.493 (2) |
13.5916 (18), 10.1464 (13), 12.6158 (16) |
| α, β, γ (°) |
90, 94.97 (1), 90 |
90, 90, 90 |
90, 90, 90 |
90, 90, 90 |
|
V (Å3) |
432.0 (2) |
1735.4 (3) |
2603.7 (8) |
1739.8 (4) |
|
Z
|
2 |
8 |
12 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
13.93 |
13.88 |
13.87 |
13.84 |
| Crystal size (mm) |
0.50 × 0.15 × 0.10 |
0.25 × 0.20 × 0.07 |
0.50 × 0.15 × 0.10 |
0.40 × 0.35 × 0.20 |
| |
| Data collection |
| Diffractometer |
Bruker 1K area detector |
Bruker 1K area detector |
Bruker 1K area detector |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2002 ▸) |
Multi-scan (SADABS; Bruker, 2002 ▸) |
Multi-scan (SADABS; Bruker, 2002 ▸) |
Multi-scan (SADABS; Bruker, 2002 ▸) |
|
T
min, T
max
|
0.080, 0.248 |
0.06, 0.37 |
0.054, 0.337 |
0.170, 0.333 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4093, 1024, 856 |
16607, 2093, 1692 |
22804, 2691, 2165 |
19459, 2105, 1638 |
|
R
int
|
0.127 |
0.052 |
0.055 |
0.078 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.650 |
0.616 |
0.650 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.046, 0.116, 1.01 |
0.028, 0.063, 1.02 |
0.023, 0.046, 1.07 |
0.025, 0.055, 1.06 |
| No. of reflections |
1024 |
2093 |
2691 |
2105 |
| No. of parameters |
58 |
115 |
173 |
116 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.36, −1.28 |
0.44, −0.69 |
0.56, −0.49 |
0.44, −0.48 |