ETZ∙2TMA∙MeOH

Empirical formula

C₂₈H₂₇NO₁₅

Formula weight

617.50

Temperature/K

170.00

Crystal system

orthorhombic

Space group

P2₁2₁2₁

a/Å

12.9863 (9)

b/Å

16.6603 (11)

c/Å

25.9260 (16)

α/˚

90

β/˚

90

γ/˚

90

Volume/ų

5609.2 (6)

Z

8

ρ_calcg/cm³

1.462

μ/mm⁻¹

0.660

F (000)

2576.0

Crystal size/mm³

0.08 × 0.06 × 0.03

Radiation

GaKα (λ = 1.34138)

2Θ range for data collection/˚

5.486 to 114.53

Index ranges

−16 ≤ h ≤ 15, −20 ≤ k ≤ 20, −31 ≤ l ≤ 32

Reflections collected

42,349

Independent reflections

11,301 [R_int = 0.0518, R_sigma = 0.0557]

Data/restraints/parameters

11,301/7/821

Goodness-of-fit on F²

1.044

Final R indexes [I ≥ 2σ (I)]

R₁ = 0.0525, wR₂ = 0.1223

Final R indexes [all data]

R₁ = 0.0900, wR₂ = 0.1462

Largest diff. peak/hole/e Å⁻³

0.21/−0.31

Flack parameter

0.03 (11)