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. 2025 Aug 7;81(Pt 9):806–810. doi: 10.1107/S2056989025006929

Table 3. Experimental details.

Crystal data
Chemical formula C9H12NO+·Br·CBr4
M r 561.76
Crystal system, space group Orthorhombic, Pnma
Temperature (K) 150
a, b, c (Å) 21.1900 (7), 7.4114 (2), 10.2297 (4)
V3) 1606.55 (9)
Z 4
Radiation type Mo Kα
μ (mm−1) 12.49
Crystal size (mm) 0.32 × 0.18 × 0.12
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
Tmin, Tmax 0.086, 0.254
No. of measured, independent and observed [I > 2σ(I)] reflections 9073, 1649, 1462
R int 0.027
(sin θ/λ)max−1) 0.611
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.026, 0.064, 1.06
No. of reflections 1649
No. of parameters 98
No. of restraints 6
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.79, −1.21

Computer programs: APEX3 and SAINT (Bruker, 2014), SHELXT2019/1 (Sheldrick, 2015a), SHELXL2019/1 (Sheldrick, 2015b) and SHELXTL (Sheldrick, 2008).