Formula:

C20 H17 N O

Crystal density:

1.21 g/cc

Color:

colorless

OMDB ID:

25517

COD ID:

8103379

Publication details:

Crystal structure of 2-((benzhydrylimino)methyl)phenol, C20H17NO

Publisher:

Zeitschrift f\"ur Kristallographie - New Crystal Structures, 2012, vol: 227, page: 249

Version History:

No changes

Crystallographic Information

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a 8.5059(14)
b 6.0803(10)
c 15.417(3)
α 90.00
β 99.745(2)
γ 90.00
Download .cif file View in COD

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) 3.236
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  12.135
Effective heavy hole mass (me)  12.135
Effective electron mass (me)  23.0514
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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