Compound

(C7H9N2O)H2PO4

Color/shape

Colorless/prismatic

Formula weight

234.15 g/mol

Crystal system

monoclinic

Space group

P21/n

Temperature, K

293 (2)

Unit cell dimensions

a = 11.011 (5) Å

α = 90˚

b = 5.861 (1) Å

β = 100.81 (5)˚

c = 15.944 (5)Å

γ = 90˚

Cell volume, Å3

1010.7 (6)

Z

4

Density (calculated), g/cm3

1.539

Absorption coefficient, mm−1

0.28

diffraction measurement device

Enraf-NoniusCAD4

Radiation, graphite monochr.

MoKα (λ = 0.71073 Å)

Max. crystal dimensions, mm

0.3 × 0.2 × 0.1

θ range

2.1˚ - 25˚

Range of h, k, l

−12 ≤ h ≤ 12, −2 ≤ k ≤ 6, 0 ≤ l ≤ 18

Number of independent ref.

1721

Unique reflexions included: (I > 2σI)

1124

Data reductions programs

Denzo [9]

Computer programs

SHELX-97 [10]

Refined parameters

175

Goodness of fit on F2

1.00

R

0.048

Rw

0.150

Extinction coefficient

0.001 (3)

Δρmin./Δρmax.(e/Å3)

−0.37/0.53

Langest shift error max/min

0.001/0.000