Single-crystal X-ray diffraction on Bruker APEX II QUAZAR; SHELXT/SHELXL refinement in Olex2; PLATON/SQUEEZE solvent treatment
GTUB-4 dark red needle-like crystals · Single Crystal
MoKalpha radiation, lambda = 0.71073 A; 296 K; orthorhombic Cccm; crystallographic data deposited as CCDC 1968405.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit-cell a parameter | 12.286(2) | — | (2) | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Unit-cell b parameter | 32.337(5) | — | (5) | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Unit-cell c parameter | 36.554(6) | — | (6) | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| CCDC deposition number | 1968405 | — | — | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Unit-cell volume | 14523(4) | — | (4) | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Calculated density | 1.078 | — | — | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Space group | Cccm | — | — | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |
| Nanotubular structure dimensionality | one-dimensional tubular structure | — | — | Text Qualitative | 2 · Structure discussion · Figure 1 |
| Cross-packed nanotube angle | 41.87 degrees | — | — | Text Exact Reported | 2 · Structure discussion · Figure 2D |
| Potential solvent area fraction of unit cell | 38.4% | — | — | Text Exact Reported | 3 · X-ray crystallography |
| Potential solvent void volume | 5581.8 A3 | — | — | Text Exact Reported | 3 · X-ray crystallography |
| Z value | 8 | — | — | SI Table Exact Reported | 4 · X-ray crystallography · Table S1 |