| identification code |
945,362 |
| empirical formula |
C24H20N6O3S |
| formula weight |
472.52 |
| temperature/K |
293(2) |
| |
|
| space
group |
P21/c
|
|
a/Å |
11.3245(4) |
|
b/Å |
12.1767(5) |
|
c/Å |
17.3982(8) |
| α/° |
90.00 |
| β/° |
104.506(2) |
| γ/° |
90.00 |
| volume/Å3
|
2322.64(17) |
| Z |
4 |
| ρcalcg/cm3
|
1.351 |
| μ/mm–1
|
0.178 |
|
F(000) |
984.0 |
| crystal size/mm3
|
0.35 × 0.30 × 0.25 |
| Radiation |
Mo Kα (λ = 0.71073) |
| 2Θ range for
data collection/° |
3.72 to 55 |
| index ranges |
–9 ≤ h ≤ 14, –13 ≤ k ≤ 15, –22 ≤ l ≤ 22 |
| reflections
collected |
24,269 |
| independent reflections |
5337 [Rint = 0.0344, Rsigma =] |
| data/restraints/parameters |
5337/7/337 |
| goodness-of-fit on F2
|
1.027 |
| final R indexes [I ≥ 2σ (I)] |
R1 = 0.0579, wR2 = 0.1537 |
| final R indexes [all data] |
R1 = 0.0862, wR2 = 0.1751 |
| largest diff. peak/hole/e Å–3
|
0.77/–0.68 |
