Compound

(C₇H₉N₂O)₃HSO₄SO₄

Color/shape

Colorless/prismatic

Formula weight

314.29 g/mol

Crystal system

monoclinic

Space group

P2₁/c

Temperature, K

293(2)

Unit cell dimensions

a = 10.3028(2)Å

α = 90.00

b = 12.4995(2)

β = 102.355(2)

c = 20.6730(2)Å

γ = 90.00

Cell volume, ų

2600.61(7)

Z

8

Density (calculated), g/cm³

1.61

Absorption coefficient, mm⁻¹

0.45

diffraction measurement device

Kappa CCD Nonius

Radiation, graphite monochr.

MoKα (λ = 0.71073 Å)

Max. crystal dimensions, mm

0.36 × 0.29 × 0.21

scan mode

Φ (CCD diffract.)

θ range

2 - 25˚

Range of h, k, l

−12 ≤ h ≤ 11, 0 ≤ k ≤ 14, 0 ≤ l ≤ 24

Number of scanned reflections

4571

Number of independent ref.

4441

Number of observed reflections

4441

Reflections observed criterion

I > 2σ(I)

Data reductions programs

Denzo [6]

Computer programs

SHELX-97 [7]

Refined parameters

473

Goodness of fit on F²

0.952

R

0.046

Rw

0.114