Formula:

C23 H20 N2 O5

Crystal density:

1.14 g/cc

Color:

colorless

OMDB ID:

4317

COD ID:

7150790

Publication details:

Topically resolved intramolecular CH-\p interactions in phenylalanine derivatives

Publisher:

Organic & Biomolecular Chemistry, 2009, vol: 7, page: 5156

Version History:

No changes

Crystallographic Information

Explore
Interact
a 9.094(2)
b 11.642(3)
c 9.371(2)
α 90.00
β 91.370(4)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21 1
Hall symmetry space group P 2yb
Space group IT number 4

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) 0.783
Magnetization density (μB/Å3) 0.004
Effective light hole mass (me)  49.92
Effective heavy hole mass (me)  49.92
Effective electron mass (me)  33.85
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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