Identification Code | Y-ASC |
|
Empirical formula | C23H15N | C23H15N |
Formula weight | 305.36 | 305.36 |
Temperature/K | 295 (2) | 295 (2) |
Crystal system | triclinic | monoclinic |
Space group | P-1 | P21/c |
a/Å | 8.0095 (3) | 18.5724 (7) |
b/Å | 13.1679 (5) | 5.3151 (2) |
c/Å | 16.5640 (6) | 17.5071 (6) |
α/° | 75.008 (2) | 90 |
β/° | 76.079 (2) | 109.456 (2) |
γ/° | 83.276 (2) | 90 |
Volume/Å3 | 1635.14 (11) | 1629.51 (10) |
Z | 4 | 4 |
ρcalcg/cm3 | 1.24 | 1.245 |
μ/mm‑1 | 0.551 | 0.552 |
F(000) | 726 | 726 |
Crystal size/mm3 | 0.05 × 0.04 × 0.03 | 0.05 × 0.04 × 0.03 |
Radiation | CuKα (λ = 1.54178) | CuKα (λ = 1.54178) |
2Θ range for data collection/° | 5.66 to 133.672 | 5.046 to 133.546 |
Index ranges | −9 ≤ h ≤ 9, −15 ≤ k ≤ 15, −19 ≤ l ≤ 19 | −22 ≤ h ≤ 22, −6 ≤ k ≤ 6, −20 ≤ l ≤ 20 |
Reflections collected | 21852 | 14992 |
Independent reflections | 5767 [Rint = 0.0448, Rsigma = 0.0354] | 2875 [Rint = 0.0501, Rsigma = 0.0312] |
Data/restraints/parameters | 5767/0/433 | 2875/0/217 |
Goodness-of-fit on F2 | 0.946 | 0.973 |
Final R indexes [I ≥ 2σ (I)] | R1 = 0.0439, wR2 = 0.1237 | R1 = 0.0454, wR2 = 0.1269 |
Final R indexes [all data] | R1 = 0.0698, wR2 = 0.1437 | R1 = 0.0700, wR2 = 0.1467 |
Largest diff. peak/hole/e Å-3 | 0.12/−0.18 | 0.12/−0.16 |
CCDC No. | 1947750 | 1947751 |