Formula:

C18 H22 O6

Crystal density:

1.32 g/cc

Color:

colorless

OMDB ID:

29442

COD ID:

2232541


Publication details:

rac-syn-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate

Publisher:

Acta Crystallographica Section E, 2011, vol: 67, page: o2977


Version History:

No changes

Crystallographic Information

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a 8.2069(10)
b 9.9393(16)
c 11.1420(17)
α 87.408(10)
β 70.610(7)
γ 78.983(9)
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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) 3.5443
Magnetization density (μB3) 0
Effective light hole mass (me)  14.1478
Effective heavy hole mass (me)  14.1478
Effective electron mass (me)  34.43
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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