参数

DBH

BFBH

BMBH

BPEH

经验分子式

C₁₄H₁₂N₂

C₁₄H₁₀F₂N₂

C₁₆H₁₆N₂O₂

C₁₆H₁₆N₂

相对分子质量(g/mol)

208.26

244.24

268.31

236.31

测试温度/K

293(2)

293(2)

296(2)

293(2)

辐射波长/nm

0.071073

0.071073

0.71073

0.71073

晶系

正交

单斜

单斜

单斜

空间群

Pbcn

P21/c

Cc

P21/n

晶胞参数

a = 1.3081(3) nm

0.38418(9) nm

1.73837(14) nm

1.1709(3) nm

b = 1.1760(3) nm

1.3615(3) nm

1.06955(14) nm

0.7549(2) nm

c = 0.7577(2) nm

1.1045(3) nm

0.84188(8) nm

1.4840(4) nm

α = 90˚

90˚

90˚

90˚

β = 90˚

93.049(6)˚

113.756(4)˚

97.468(8)˚

γ = 90˚

90˚

90˚

90˚

晶胞体积(nm³)

V = 1.1655(5) nm³

0.5769(2) nm³

1.4327(3) nm³

1.3006(6) nm³

z值

12

10

4

4

晶体密度(g/cm³)

1.824

1.436

1.244

1.207

单胞中电子数目F (000)

2530

1512

568

504

晶体尺寸(mm)

0.23 × 0.21 × 0.18

0.22 × 0.19 × 0.17

0.22 × 0.20 × 0.18

0.22 × 0.20 × 0.18

扫描范围(deg)

2.33~12.46

2.38~24.92

2.29~22.44

2.70~24.45

极限指数

−7 ≤ h ≤ 7

−4 ≤ h ≤ 4

−20 ≤ h ≤ 18

−14 ≤ h ≤ 14

−7 ≤ k ≤ 7

−15 ≤ k ≤ 16

−12 ≤ k ≤ 10

−9 ≤ k ≤ 9

−4 ≤ l ≤ 4

−11 ≤ l ≤ 12

−9 ≤ l ≤ 10

−11 ≤ l ≤ 17

最终偏离因子(>2(I))

R1 = 0.0316

0.0398

0.0464

0.0449

Rw = 0.0534

0.0965

0.1088

0.1106

偏离因子(all)

R1 = 0.0318

0.0609

0.0704

0.0616

wR2 = 0.0541

0.1099

0.1267

0.1304