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Table 3 Experimental details for CytNit and 5FcytNit

From: Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil

  CytNit 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
V3) 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