''
Formula:

C44 H20 F24 Hg6 O6

Crystal density:

3.19 g/cc

Color:

colorless

Database ID:

105

COD ID:

4070139

Publication details:

Complexation of [12]Crown-4, [18]Crown-6, and 1,3,5-Trioxane with Cyclic Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the First Complexes of Crown Ethers with an Anticrown

Publisher:

Organometallics, 2009, vol: 28, page: 6567

Version History:

No changes

Crystallographic Information

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a 10.8129(3)
b 10.8204(3)
c 12.4980(5)
α 113.8890(10)
β 104.5110(10)
γ 103.5090(10)
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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) 2.8096
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  47.3493
Effective heavy hole mass (me)  47.3493
Effective electron mass (me)  1.6
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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