Parameters measured

2

4

Empirical formula

C12H8N4O

C14H14N4O, C2H8N, I3

Formula weight

224.22

681.08

Crystal shape, color

Prism, colorless

Prism, colorless

Temperature

90 K

120 K

Radiation type

Mo Kα

Mo Kα

Wavelength (Å)

0.71073

0.71073

Crystal system

Monoclinic

Monoclinic

Space group

C2/c

P21/n

Unit cell dimensions

a = 5.2346 (5)Å

a = 10.5616 (10)Å

b = 12.0314 (11)Å

b = 11.9639 (11)Å

c = 16.4648 (15)Å

c = 18.0399 (17)Å

β = 92.126 (1)˚

β = 94.052 (1)˚

Cell volume

1036.23 (17) Å3

2273.7 (4) Å3

Z

4

4

Calculated density

1.437 g/cm3

1.99 g/cm3

Absorption coefficient

0.098 mm−1

4.137 mm−1

F(000)

464

1280

Crystal size(mm)

0.30 × 0.30 × 0.20

0.40 × 0.30 × 0.20

T Theta range for data collection

2.51˚ to 28.5˚

2.04˚ to 25.05˚

Limiting Indices

−7 ≤ h ≤ 6,

−12 ≤ h ≤ 12,

−16 ≤ k ≤ 15,

−14 ≤ k ≤ 14,

−22 ≤ l ≤ 21

−21 ≤ l ≤ 21

Reflections

1333/5951

21,235/4019

collected/unique

[R(int) = 0.017]

[R(int) = 0.021]

Completeness to theta˚

99.90%

99.90%