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. 2016 Jan 9;72(Pt 2):128–132. doi: 10.1107/S2056989016000025

Table 2. Experimental details.

Crystal data
Chemical formula C42H34N4
M r 594.73
Crystal system, space group Orthorhombic, P212121
Temperature (K) 100
a, b, c (Å) 11.3373 (4), 12.6936 (5), 21.9616 (8)
V3) 3160.5 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.07
Crystal size (mm) 0.34 × 0.30 × 0.30
 
Data collection
Diffractometer Bruker SMART APEXII
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.697, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 124779, 7377, 7039
R int 0.029
(sin θ/λ)max−1) 0.653
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.038, 0.106, 1.06
No. of reflections 7377
No. of parameters 419
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.30, −0.22
Absolute structure Refined as an inversion twin

Computer programs: APEX2 and SAINT-Plus (Bruker, 2014), SHELXT (Sheldrick, 2015a ), SHELXL2014/7 (Sheldrick, 2015b ), XP in SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010).