Formula:

C25 H25 Cl N2 Ru

Crystal density:

1.57 g/cc

OMDB ID:

86

COD ID:

4084729


Publication details:

Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes

Publisher:

Organometallics, 2014, vol: 33, page: 5164


Version History:

No changes

Crystallographic Information

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a 10.241(2)
b 11.055(2)
c 11.194(2)
α 61.67(3)
β 69.58(3)
γ 87.43(3)
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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) 2.5163
Magnetization density (μB3) 0
Effective light hole mass (me)  19.24
Effective heavy hole mass (me)  19.24
Effective electron mass (me)  20.51
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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