''
Formula:

C22 H25 O4 P

Crystal density:

1.31 g/cc

Color:

colorless

Database ID:

403

COD ID:

4078176

Publication details:

Ruthenium- and Copper-Catalyzed Enantioselective Propargylic Alkylation of Propargylic Alcohols with \b-Keto Phosphonates

Publisher:

Organometallics, 2012, vol: 31, page: 3426

Version History:

No changes

Crystallographic Information

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a 7.2020(4)
b 8.2457(5)
c 16.4105(9)
α 90.0000
β 93.2572(15)
γ 90.0000
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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.
Indirect band gap DFT GGA* (eV) 3.0284
Magnetization density (μB/Å3) 0
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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