single-crystal X-ray diffraction
Copper-luster rod-like single crystals of compound 3 · Single Crystal
Mo Kalpha radiation, 0.71073 A; Bruker APEX-II diffractometer; structure refined using SHELXL-97 in Yadokari-XG2009.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell beta | beta = 100.940(2) degrees | 100.94 degree | (2) | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| unit-cell volume | V = 829.46(10) A3 | 829.46 Angstrom^3 | (10) | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| crystal size | 0.38 x 0.05 x 0.05 mm3 | — | — | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| crystal system | Monoclinic | — | — | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| calculated density | 2.348 Mg/m3 | 2.348 g cm-3 | — | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| interchain distance along c axis | 7.3296(5) A | 7.3296 Angstrom | (5) | Table Exact Reported | main p.3, article p.6564 · Origin of short Pd-Br-Pd distance · Table 1 |
| mean N...Br(Y) hydrogen-bond distance | 3.486 A | 3.486 Angstrom | — | Table Exact Reported | main p.3, article p.6564 · Origin of short Pd-Br-Pd distance · Table 1 |
| N...Br(Y)...N hydrogen-bond angles | 95.06, 97.00 degrees | — | — | Table Exact Reported | main p.3, article p.6564 · Origin of short Pd-Br-Pd distance · Table 1 |
| shortest O...Br(Y) hydrogen-bond distance | 3.163 A | 3.163 Angstrom | — | Text Exact Reported | main p.2, article p.6563 · Crystal structure · Figure 1 |
| individual Pd-Br distances | 2.5902(19) A and 2.5916(19) A | — | (19) for both values | Text Exact Reported | main p.2, article p.6563 · Crystal structure · Figure 1 |
| Pd-Br-Pd distance at 93 KMarked as a best value within this paper | 5.1818(4) A | 5.1818 Angstrom | (4) | Text Exact Reported | main p.2, article p.6563 · Crystal structure · Figure 1; Table 1 |
| space group | C2 | — | — | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| unit-cell a | a = 22.2432(16) A | 22.2432 Angstrom | (16) | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| unit-cell b / chain repeat | b = 5.1818(4) A | 5.1818 Angstrom | (4) | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |
| unit-cell c | c = 7.3296(5) A | 7.3296 Angstrom | (5) | SI Table Exact Reported | SI p.S4 · Crystallographic parameters of 3 · Table S1 |