Formula:

C46 H40 N6 O4

OMDB ID:

32542

COD ID:

7107007


Publication details:

Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering

Publisher:

Chem.Commun., 2011, vol: 47, page: 12080


Version History:

No changes

Crystallographic Information

Explore
Interact
a 9.4283(10)
b 10.1821(10)
c 11.1549(11)
α 69.876(5)
β 86.613(6)
γ 69.427(5)
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) 1.7405
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.