Formula:

C25 H25 Cl N2 Ru

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

Explore
Interact
a 10.241(2)
b 11.055(2)
c 11.194(2)
α 61.67(3)
β 69.58(3)
γ 87.43(3)
Download cif file COD link


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

Select a range with the left mouse button to zoom in


Indirect band gap DFT GGA* (eV) 2.5163
Magnetization density [μB3]  0
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
Band structure
Density of states


Community Contributions

There isn't any community contribution for this material.



There isn't any service proposal or request for this material.



Similar Materials

See the similar materials for this material by logging in or registering for free.


Comments

See the community comments for this material by logging in or registering for free.