Formula:

C13 H14 O S

Crystal density:

1.26 g/cc

Color:

yellow

OMDB ID:

19941

COD ID:

2215126


Publication details:

3-Butyl-1H-isochromene-1-thione

Publisher:

Acta Crystallographica Section E, 2007, vol: 63, page: o3708


Version History:

No changes

Crystallographic Information

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a 7.8699(6)
b 8.5840(6)
c 9.8083(7)
α 82.0320(10)
β 76.7130(10)
γ 62.9240(10)
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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) 2.2026
Magnetization density (μB3) 0
Effective light hole mass (me)  21.06
Effective heavy hole mass (me)  21.06
Effective electron mass (me)  2.54
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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