Table 1 Crystal data and structure refinement details for carbene precursor 8, 9, and 10

Formula

C₂₈H₃₆N₄Br₂O₂

C₂₈H₃₂ F₁₂N₄P₂

C₂₈H₃₂ F₁₂N₄P₂

Formula weight

620.41

714.52

714.52

Crystal system

Monoclinic

Monoclinic

Monoclinic

Space group

P-21/c

P-21/c

P-21/n

Unit cell dimensions

a (Å)

10.3809(2)

16.3719(4)

12.0379(6)

b (Å)

11.7017(3)

10.0392(2)

10.2165(5)

c (Å)

11.3918(2)

19.1499(4)

12.7232(6)

α (^o)

90.00

90.00

90.00

β (^o)

91.742(1)

96.896(1)

96.236(1)

γ (^o)

90.00

90.00

90.00

V (ų)

1383.17(5)

3124.72(12)

1555.51(13)

Z

2

4

2

Density (calcd) (gm/cm³)

1.490

1.519

1.526

Abs coeff (mm^-1)

2.962

0.238

0.239

F(000)

636

1464

732

Crystal size (mm)

0.13 x 0.26 x 0.35

0.23 x 0.27 x 0.39

0.10 x 0.22 x 0.27

Temperature (K)

100

100

100

Radiation (Å)

MoKa 0.71073

MoKa 0.71073

MoKa 0.71073

θ Min, max (^o)

2.5, 32.7

2.1, 31.9

2.6, 33.3

Dataset

−13: 15; -17: 17; -17: 17

−20: 24; -14: 14; -28: 28

−18: 18; -15: 15; -19: 19

Tot.; Uniq. Data

20647

41315

22401

R (int)

0.026

0.033

0.026

Nref, Npar

9569, 329

10750, 419

5971, 208

R, wR₂, S

0.0334, 0.0630, 0.93

0.0522, 0.1531, 1.04

0.0370, 0.1134, 1.04