''
Formula:

C22 H29 N3 O Pt

Crystal density:

1.61 g/cc

Color:

black

Database ID:

139

COD ID:

4074554

Publication details:

Unusual Transformation of Trialkylamines Mediated by Platinum

Publisher:

Organometallics, 2006, vol: 25, page: 5969

Version History:

No changes

Crystallographic Information

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a 7.941(9)
b 9.115(12)
c 16.865(17)
α 81.037(10)
β 88.203(10)
γ 69.624(10)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.6907
Magnetization density (μB/Å3) 0
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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