Formula:

C12 H17 N S

Crystal density:

1.22 g/cc

Color:

colorless

OMDB ID:

24868

COD ID:

2014062

Publication details:

(R)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine and rac-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine: chains built from N---H···S and C---H···\p(arene) hydrogen bonds

Publisher:

Acta Crystallographica Section C, 2004, vol: 60, page: o346

Version History:

No changes

Crystallographic Information

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a 7.2644(4)
b 7.8657(3)
c 10.1522(5)
α 90.00
β 103.190(2)
γ 90.00
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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) 3.4536
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  16.1075
Effective heavy hole mass (me)  16.1075
Effective electron mass (me)  3.844
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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