''
Formula:

C36 H44 B2 F8 O2 P2

Crystal density:

1.21 g/cc

Color:

colorless

Database ID:

177

COD ID:

4063603

Publication details:

Stereoelectronic Factors in Iron Catalysis: Synthesis and Characterization of Aryl-Substituted Iron(II) Carbonyl P--N--N--P Complexes and Their Use in the Asymmetric Transfer Hydrogenation of Ketones

Publisher:

Organometallics, 2011, vol: 30, page: 4418

Version History:

No changes

Crystallographic Information

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a 8.6682(4)
b 11.0451(7)
c 11.7030(8)
α 97.466(3)
β 111.386(3)
γ 96.296(3)
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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) 3.7172
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  8.37
Effective heavy hole mass (me)  8.37
Effective electron mass (me)  4.04
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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