parameters measured

3a

3b

3c

Empirical Formula

C₂₅H₁₃F₆N₃

C₂₄H₁₂F₆N₂O

2(C₂₄H₁₂F₆N₂S)・C6H₆

Formula Weight (g・mol⁻¹)

469.38

458.38

1026.94

Crystal shape, color

Prism, yellow

Needle, colorless

Prism, colorless

Temperature

120 K

90 K

120 K

Radiation type

Mo Kα

Mo Kα

Mo Kα

Wavelength (Å)

0.7107

0.7107

0.7107

Crystal system

Monoclinic

Triclinic

Triclinic

Space group

C2/c

P-1

P-1

Unit cell dimensions

a = 11.2641 (15) Å

b = 18.568 (2) Å

c = 10.0628 (15) Å

α = 90˚

β =103.960 (1)˚

γ = 90˚

a = 4.470 (5) Å

b = 13.016 (15) Å

c = 16.904 (19) Å

α = 79.018 (11)˚

β = 88.236 (12)˚

γ = 83.602 (11)˚

a = 7.5572 (14) Å

b = 15.746 (3) Å

c = 19.641 (4) Å

α = 84.754 (2)˚

β = 80.546 (2)˚

γ = 80.620 (2)˚

Volume

2042.5 (5) ų

959.4 (19) ų

2269.6 (7) ų

Z

4

2

2

Calculated density (Mg・m⁻³)

1.526

1.587

1.503

Absorption coefficient mm⁻¹

0.130

0.138

0.212

F(000)

952

464

1044

Crystal Size (mm)

0.30 × 0.20 × 0.20

0.20 × 0.15 × 0.10

0.40 × 0.20 × 0.20

Theta range for data collection

2.2˚ to 25˚

1.23˚ to 23.91˚

1.1˚ to 25.0˚

Limiting indices

−13 < h < 13

−22< k <22

−11 < l < 11

−5 < h < 5

−14< k <14

−19 < l < 19

−8 < h < 8

−18< k < 18

−23 < l < 23

Reflections

collected/unique

9738/1807

[Rint = 0.023]

7410/2919

[Rint = 0.046]

21937/7990

[Rint = 0.033]

Completeness to theta (%)

99.9

99.7

99.2