Table 2. Crystallographic information and measurement details of rubrene, BIPa and KHOx.
The first column for each compound refers to X-ray data and the second column to neutron measurements.
| Rubrene (Jørgensen et al., 2014 ▸) | BIPa (Jørgensen et al., 2014 ▸) | KHOx (Macchi et al., 2000 ▸) | ||||
|---|---|---|---|---|---|---|
| Empirical formula | C42H28 | C25N11O16H25 | KHC2O4 | |||
| Crystal system | Orthorhombic | Monoclinic | Monoclinic | |||
| Space group | Cmce | C2/c | P21/c | |||
| λ (Å) | 0.7107 | 0.4–3.4† | 0.7107 | 0.4–3.4† | 0.5616 | 1.008 |
| a (Å) | 26.8106 (3) | 26.7972 (3) | 33.5939 (5) | 33.5759 (1) | 4.265 (1) | 4.267 (1) |
| b (Å) | 7.1602 (1) | 7.1617 (1) | 7.6658 (1) | 7.6607 (1) | 12.796 (1) | 12.816 (7) |
| c (Å) | 14.2029 (1) | 14.1940 (2) | 25.1324 (3) | 25.1114 (2) | 7.490 (1) | 7.501 (6) |
| α (°) | 90 | 90 | 90 | 90 | 90 | 90 |
| β (°) | 90 | 90 | 114.716 (2) | 114.6982 (4) | 100.77 (1) | 100.82 (6) |
| γ (°) | 90 | 90 | 90 | 90 | 90 | 90 |
| T (K) | 100 (1) | 100 (1) | 100 (1) | 100 (1) | 11 (1) | 15 (1) |
| sin(θ)/λmax (Å−1) | 1.1 | 1.25 | 1.1 | 1.0 | 1.4 | 0.8 |
| R int | 0.0328 | N/A† | 0.0381 | N/A† | 0.0169 | 0.0585 |
| N meas, N uniq | 83536, 7703 | 98478, N/A | 41957, 31489 | 73225, N/A | 12997, 4911 | 2991, 1436 |
| N obs (F > 3σ)‡ | 6457 | 22775 | 23751 | 25886 | 4439 | 1082 |
†
Data from Laue time-of-flight neutron diffraction.
‡
F > 4σ for SHELXL refinements, so the numbers of observed reflections differ; see CIFs deposited as supporting information.