| Identification code |
3e |
| Empirical formula |
C7H10BrN5O2
|
| Formula weight |
276.10 |
| Temperature |
100(2) K |
| Wavelength |
1.54184 Å |
| Crystal system |
Monoclinic |
| Space group |
P21/c
|
| Unit cell dimensions |
a = 15.2177(2) Å |
α = 90° |
|
b = 6.76340(10) Å |
β = 109.445(2)° |
|
c = 11.0057(2) Å |
γ = 90° |
| Volume |
1068.13(3) Å3
|
|
Z
|
4 |
| Density (calculated) |
1.717 Mg m−3
|
| Absorption coefficient |
5.209 mm−1
|
| F(000) |
552 |
| Crystal size |
0.192 × 0.104 × 0.088 mm3
|
| Theta range for data collection |
3.080 to 75.438° |
| Index ranges |
−18 ≤ h ≤ 19, −8 ≤ k ≤ 7, −13 ≤ l ≤ 13 |
| Reflections collected |
25 170 |
| Independent reflections 2189 |
[R(int) = 0.0242] |
| Completeness to theta = 67.684° |
100.0% |
| Absorption correction |
Analytical |
| Max. and min. transmission |
0.917 and 0.816 |
| Refinement method |
Full-matrix least-squares on F2
|
| Data/restraints/parameters |
2189/0/157 |
| Goodness-of-fit on F2
|
1.119 |
| Final R indices [I > 2σ(I)] |
R
1 = 0.0197, wR2 = 0.0541 |
| Largest diff. peak and hole |
0.314 and −0.458 e Å−3
|
