Formula:

C17 H20 N2 O3

Crystal density:

1.37 g/cc

Color:

yellow

OMDB ID:

27388

COD ID:

2234180

Publication details:

4-Nitro-2-{[(tricyclo[3.3.1.1^3,7^]decan-1-yl)iminiumyl]methyl}phenolate

Publisher:

Acta Crystallographica Section E, 2012, vol: 68, page: o1221

Version History:

No changes

Crystallographic Information

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a 6.3531(5)
b 11.0617(10)
c 12.1576(11)
α 62.995(2)
β 76.446(2)
γ 75.487(2)
Download .cif file View in COD

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) 2.0663
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  5.13
Effective heavy hole mass (me)  5.13
Effective electron mass (me)  8.45
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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