''
Formula:

C14 H14 I Mn O6

Crystal density:

1.88 g/cc

Color:

violet

Database ID:

323

COD ID:

4074144

Publication details:

Synthesis of Optically Pureo-Formylcyclopentadienyl Metal Complexes of 17\a-Ethynylestradiol. Recognition of the Planar Chirality by the Estrogen Receptor

Publisher:

Organometallics, 2006, vol: 25, page: 5730

Version History:

No changes

Crystallographic Information

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a 11.167(2)
b 6.5790(10)
c 11.698(2)
α 90.00
β 109.232(5)
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.
Direct band gap DFT GGA* (eV) 3.3614
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  43.2729
Effective heavy hole mass (me)  43.2729
Effective electron mass (me)  34.97
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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