Formula:

C14 H12 N2 O3

Crystal density:

1.37 g/cc

Color:

colorless

OMDB ID:

14418

COD ID:

4028145

Publication details:

Stereospecific Suzuki, Sonogashira, and Negishi Coupling Reactions of N-Alkoxyimidoyl Iodides and Bromides

Publisher:

Journal of Organic Chemistry, 2013, vol: 78, page: 3676

Version History:

No changes

Crystallographic Information

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a 8.7740(10)
b 8.8629(10)
c 16.001(2)
α 90
β 94.810(5)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

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.
Direct band gap DFT GGA* (eV) 1.8129
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  9.35
Effective heavy hole mass (me)  9.35
Effective electron mass (me)  9.76
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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