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Formula:

C15 H16 Br N4 O3 Re

Crystal density:

1.89 g/cc

Color:

colorless

Database ID:

211

COD ID:

4082323

Publication details:

Triazaphospholes versus Triazoles: An Investigation of the Differences between “Click”-Derived Chelating Phosphorus- and Nitrogen-Containing Heterocycles

Publisher:

Organometallics, 2014, vol: 33, page: 511

Version History:

No changes

Crystallographic Information

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a 7.6834(7)
b 10.3540(9)
c 13.0783(11)
α 79.260(7)
β 76.666(7)
γ 86.164(7)
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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) 2.3594
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  16.44
Effective heavy hole mass (me)  16.44
Effective electron mass (me)  9.15
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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