Formula:

C46 H40 N6 O4

Crystal density:

1.31 g/cc

Color:

yellow

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

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a 9.4283(10)
b 10.1821(10)
c 11.1549(11)
α 69.876(5)
β 86.613(6)
γ 69.427(5)
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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) 1.7405
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  14.83
Effective heavy hole mass (me)  14.83
Effective electron mass (me)  42.79
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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