Table 3 Experimental details for CytNit and 5FcytNit

Chemical formula

C₄H₅N₃O·C₄H₃N₃O₄·

C₄H₆N₃O⁺·C₄H₂N₃O₄ ^-·2 H₂O

C₄H₄FN₃O· C₄H₃N₃O₄·

2 H₂O

M _r

572.44

322.23

Crystal system

Orthorhombic

Monoclinic

Space group

Pbca

Cc

a (Å)

12.7424 (9)

10.2066 (6)

b (Å)

17.4112 (7)

28.2758 (11)

c (Å)

21.0833 (10)

4.7187 (3)

α(°)

90

90

β(°)

90

111.293 (6)

γ(°)

90

90

V (ų)

4677.6 (4)

1268.85 (12)

Z

8

4

λ(Å)

0.71069

0.71069

T(K)

298 (2)

298(2)

μ(mm^-1)

0.14

0.16

Crystal size (mm)

0.15 × 0.12 × 0.12

0.15 × 0.12 × 0.03

No. of measured

13436

39739

independent

4177

1246

observed [I > 2 σ(I)] reflections

2589

1230

R _int

0.041

0.050

R[F ² >σ(F ²)]

0.080

0.067

wR(F ²)

0.139

0.154

S

1.16

1.47

No. of parameters

416

229

Δρ _max, Δρ _min (e Å^-3)

0.24, -0.19

0.25, -0.28