Formula:

C6 H8 F N O2

Crystal density:

1.59 g/cc

Color:

colorless

OMDB ID:

1608

COD ID:

4025408

Publication details:

Synthesis of All Configurational Isomers of 1,6-Anhydro-2,3,4-trideoxy-2,3-epimino-4-fluoro-\b-d-hexopyranoses

Publisher:

Journal of Organic Chemistry, 2010, vol: 75, page: 3443

Version History:

No changes

Crystallographic Information

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a 6.5963(2)
b 6.5963(2)
c 13.9750(3)
α 90
β 90
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 41
Hall symmetry space group P 4w
Space group IT number 76

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) 5.7486
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  17.02
Effective heavy hole mass (me)  17.02
Effective electron mass (me)  3.696
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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