晶体学参数

晶体学和结构精修数据

Empirical formula

C84 H60 Br2 N12 O37

Formula weight

1989.26

Temperature

100(2) K

Wavelength

0.71073 Å

Crystal system

Orthorhombic

Space group

Fdd2

Unit cell dimensions

a = 31.3454(14) Å α = 90˚.

b = 76.184(3) Å β = 90˚.

c = 8.5608(3) Å γ = 90˚.

Volume

20443.3(14) Å3

Z

8

Density (calculated)

1.293 Mg/m3

Absorption coefficient

0.878 mm−1

F(000)

8112

Crystal size

0.4 × 0.15 × 0.1 mm3

Theta range for data collection

2.593˚ to 22.177˚.

Index ranges

−21 ≤ h ≤ 33, −80 ≤ k ≤ 73, −7 ≤ l ≤ 9

Reflections collected

17,417

Independent reflections

5958 [R(int) = 0.0249]

Completeness to theta = 22.177˚

99.7%

Refinement method

Full-matrix least-squares on F2

Data/restraints/parameters

5958/7/599

Goodness-of-fit on F2

2.041

Final R indices [I > 2sigma(I)]

R1 = 0.1038, wR2 = 0.2688

R indices (all data)

R1 = 0.1172, wR2 = 0.2781

Absolute structure parameter

0.088(9)

Extinction coefficient

n/a

Largest diff. peak and hole

0.825 and −0.457 e∙Å−3