Single-crystal X-ray diffraction, Bruker APEX-II CCD, Mo Kalpha radiation
As-synthesised Cu(I)-TPT orange rhombus single crystals · Single Crystal
Single crystal sealed in a glass tube; data collected at 150 K; solved with Olex2 and refined by Gauss-Newton minimisation.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Cu(I)-CN bond-length range | 1.868 to 1.885 A | — | — | Text Range | p002 / 20658 · Synthesis and Crystal Structure · Figure 2 and Table S2 |
| Cu(I)-N(TPT) bond-length range | 2.056 to 2.078 A | — | — | Text Range | p003 / 20659 · Synthesis and Crystal Structure · Figure 2 and Table S2 |
| Empirical formula | C25H18Cu3N11 | — | — | SI Table Exact Reported | S2 · 1.2.1 Crystallography · Table S1 |
| Typical C-H...(CN) hydrogen-bond distance | about 2.8080 A | 2.808 A | — | Text Approximate | p003 / 20659 · Synthesis and Crystal Structure · Figure S1b |
| Pi-pi stacking interaction distance | about 3.3-3.4 A | — | — | Text Approximate | p003 / 20659 · Synthesis and Crystal Structure · Figure 2c-e |
| Final R1 index for I >= 2sigma(I) | R1 = 0.0333 | 0.0333 | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Space group | C2/c | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Unit-cell a | 11.8159(5) A | 11.8159 A | (5) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Unit-cell b | 18.4055(7) A | 18.4055 A | (7) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Unit-cell beta angle | 115.065(1) degree | 115.065 degree | (1) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Unit-cell c | 13.4717(6) A | 13.4717 A | (6) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| Unit-cell volume | 2653.9(2) A3 | 2653.9 A3 | (2) | SI Table Exact Reported | S3 · Table S1 · Table S1 |