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. 2020 Apr 21;76(Pt 5):673–676. doi: 10.1107/S2056989020005058

Table 2. Experimental details.

Crystal data
Chemical formula C36H38BN4 +·CF3O3S
M r 686.58
Crystal system, space group Orthorhombic, P b c n
Temperature (K) 100
a, b, c (Å) 28.661 (4), 15.979 (3), 15.352 (3)
V3) 7031 (2)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.15
Crystal size (mm) 0.20 × 0.10 × 0.05
 
Data collection
Diffractometer Bruker Venture D8
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.620, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 55395, 8077, 4090
R int 0.207
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.084, 0.225, 1.01
No. of reflections 8077
No. of parameters 448
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.29, −0.56

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).