''
Formula:

C19 H19 Cl N2 Ru S2

Crystal density:

1.64 g/cc

Color:

red

Database ID:

365

COD ID:

4078658

Publication details:

Comparative Study onortho-C--H vsortho-C--X (X = C, Cl, S) Bond Activation inortho-Caromatic--N Bond Fusion in Substituted Anilines Using Ruthenium(II) Mediators: Isolation and Characterization of Unusual Ru2Complexes

Publisher:

Organometallics, 2012, vol: 31, page: 5282

Version History:

No changes

Crystallographic Information

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a 9.4222(11)
b 10.7102(12)
c 11.1569(14)
α 64.183(2)
β 85.266(2)
γ 72.337(2)
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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) 0.7271
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.01
Effective heavy hole mass (me)  6.01
Effective electron mass (me)  6.4057
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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