Formula:

C12 H10 O4

Crystal density:

1.4 g/cc

Color:

colorless

OMDB ID:

30206

COD ID:

4104438


Publication details:

Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the \p-\p Interactions

Publisher:

Journal of the American Chemical Society, 2009, vol: 131, page: 7247


Version History:

No changes

Crystallographic Information

Explore
Interact
a 3.89330(10)
b 46.6322(6)
c 5.70180(10)
α 90.00
β 91.0170(10)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/n 1
Hall symmetry space group -P 2yn
Space group IT number 14

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) 2.705
Magnetization density (μB3) 0
Effective light hole mass (me)  7.3569
Effective heavy hole mass (me)  7.41
Effective electron mass (me)  5.3722
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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