''
Formula:

C17 H22 O3

Crystal density:

1.19 g/cc

Database ID:

137

COD ID:

4060360

Publication details:

Publisher:

Organometallics, 2005

Version History:

No changes

Crystallographic Information

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a 6.279(1)
b 8.183(2)
c 16.506(3)
α 76.90(2)
β 81.73(2)
γ 68.40(2)
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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) 2.7705
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  43.8557
Effective heavy hole mass (me)  43.8557
Effective electron mass (me)  17.5322
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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