κ-(ET)3NaCr(C2O4)3CH3NO2

Conditions

Materialκ-(ET)3NaCr(C2O4)3CH3NO2
Temperature120.0 K
PressureAmbient

Parameters

a9.2204 Åα90 °
b17.0061 Åβ90 °
c35.2109 Åγ90 °
Volume5521.176 Å3

Symmetry

Cell settingOrthorhombic
SpacegroupP 21 21 21
# Symmetry ops.4

3D Crystal Structure

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2D Electronic Structure

Filling used: 0.750


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

2D Crystal Structure

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Associated measurements (1)