β'-(ET)₂[(IBr_0.3)(ICl_1.7)]

Conditions

Material	β'-(ET)₂[(IBr_0.3)(ICl_1.7)]
Temperature	293.0 K
Pressure	Ambient

Parameters

a	6.634 Å	α	87.20 °
b	9.783 Å	β	79.00 °
c	12.926 Å	γ	81.55 °
Volume		814.363 Å³

Symmetry

Cell setting	Triclinic
Spacegroup	P -1
# Symmetry ops.	2

3D Crystal Structure

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2D Electronic Structure

Filling used: 0.750

Band path
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6-311G*
3-21G
6-311G
6-31G
6-31G*
def2-SVP

2D Crystal Structure

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Associated measurements (1)