Table 1 Comparison of structural parameters (average) of neutral and dications.

S^…S, Å

2.937(2)

3.025

2.774(2)

2.859

2.868

S–C_Ph, Å

1.787(3)

1.799

1.766(4)

1.787

1.796

S–C_Nap, Å

1.792(2)

1.801

1.727(4)

1.750

1.754

∠C–S–C, deg

102.3(1)

103.1

105.2(2)

105.8

105.9

∠S–S–C_Ph, deg

163.3(1) 83.2(1)

173.7 94.0

163.1(2)

149.6

169.2

2 (X-ray)

2 (DFT)

2²⁺ (X-ray)

2²⁺-os (DFT)

Se^…Se, Å

3.054(5)

3.103

2.905(1)

2.971

2.928

Se–C_Ph, Å

1.935(8)

1.946

1.910(7)

1.914

1.916

Se–C_Nap, Å

1.945(9)

1.94

1.917(6)

1.936

1.890

∠C–Se–C, deg

98.6(3)

97.8

100.2(1)

101.9

101.8

∠Se–Se–C_Ph, deg

118.1(3)

113.2

98.8(1)

105.9

138.2

176.9(3)

168.6