Compound

1

2

3

Empirical formula

C₈H₆N₄O₅

C₈H₆N₄O₅∙0.5(C₁₀H₈N₂)

C₈H₆N₄O₅∙C₁₂H₈N₂

Formula weight

238.17

316.26

418.37

Crystal system

Monoclinic

Monoclinic

Triclinic

Crystal size/mm

0.40 × 0.25 × 0.20

0.42 × 0.38 × 0.35

0.32 × 0.28 × 0.26

Crystal color

Yellow

Red

Green

Space group

P 21/c

P 21/c

P −1

a/Å

7.849 (3)

6.6135 (4)

5.4793 (4)

b/Å

6.500 (3)

13.7714 (9)

10.9784 (7)

c/Å

20.057 (7)

14.4655 (9)

15.0993 (10)

α/˚

90.00

90.00

97.5680 (10)

β/˚

109.68 (1)

100.1210 (10)

91.8940 (10)

γ/˚

90.00

90.00

93.1470 (10)

Volume/ų

963.5 (7)

1296.97 (14)

898.27 (11)

Z

4

4

2

Dc/Mg∙m⁻³

1.642

1.620

1.547

μ/mm⁻¹

0.140

0.128

0.116

F(000)

488

652

432

R (int)

0.0310

0.0201

0.0267

Total data

4535

11781

11937

Unique data

1684

3250

4551

Goodness-of-fit on F²

1.199

1.041

1.041

, w [I ≥ 2σ(I)]

0.0575, 0.1113

0.0340, 0.0978

0.0396, 0.1179

, w (all data)

0.0610, 0.1128

0.0359, 0.0995

0.0437, 0.1220

Largest diff. peak, hole/e Å⁻³

0.192, −0.193

0.387, −0.255

0.388, −0.269