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 |
V (Å3) | 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 |