κ-(ET)₄[RuCl₅(NO)]C₆H₅CN

Conditions

Material	κ-(ET)₄[RuCl₅(NO)]C₆H₅CN
Temperature	298.0 K
Pressure	Ambient

Parameters

a	8.780 Å	α	95.332 °
b	11.95 Å	β	92.545 °
c	17.205 Å	γ	95.135 °
Volume		1787.610 Å³

Symmetry

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

3D Crystal Structure

Color

Model

Display

Molecule # 1
Molecule # 2
Molecule # 3
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Molecule # 5
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Molecule # 11
Molecule # 12

Molecule # 13
Molecule # 14
Molecule # 15
Molecule # 16
Molecule # 17
Molecule # 18

None detected

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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Show hoppings (6-311G)
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Associated measurements (2)