Table 2.
Crystal data and structure refinement parameters for calixarene 6.
| CCDC depository | 2313707 | color/shape | colorless/block | ||
| chemical formula | C53H46O9 | formula weight (g mol−1) | 826.90 | ||
| crystal system | orthorhombic | space group | P212121 | ||
| unit cell parameters |
a (Å) | 12.790(3) | unit cell parameters |
α (°) | 90 |
| b (Å) | 12.890(3) | β (°) | 90 | ||
| c (Å) | 25.477(7) | γ (°) | 90 | ||
| volume (Å3) | 4200.4(17) | Z | 4 | ||
| D (g cm−3) | 1.308 | μ (mm−1) | 0.717 | ||
| Tmin, Tmax | 0.5999, 0.7528 | F(000) | 1744 | ||
| crystal size (mm) | 0.220 × 0.140 × 0.090 | index ranges | −15 ≤ h ≤ 15 | ||
| θ range for data collection (°) | 3.469 ≤ θ ≤ 67.329 | −13 ≤ k ≤ 15 | |||
| reflections collected | 19,727 | −27 ≤ l ≤ 30 | |||
| independent/observed | 6600/3288 | R int | 0.0737 | ||
| data/restraints/parameters | 6600/483/563 | goodness-of-fit on F2 | 1.045 | ||
| final R indices (I > 2.0 σ(I)) | R1 = 0.0968, wR2 = 0.2723 | R indices (all data) | R1 = 0.2383, wR2 = 0.3385 | ||
| Δρmax, Δρmin (eÅ−3) | 0.434, −0.687 | Flack parameter | 0.03(13) | ||