''
Formula:

C12 H12 N2 O2 S

Crystal density:

1.4 g/cc

Color:

yellow

Database ID:

370

COD ID:

4078787

Publication details:

Synthesis and Biological Evaluation of the Thionated Antibacterial Agent Nalidixic Acid and Its Organoruthenium(II) Complex

Publisher:

Organometallics, 2012, vol: 31, page: 5867

Version History:

No changes

Crystallographic Information

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a 7.6028(3)
b 8.6374(3)
c 10.0720(2)
α 105.309(2)
β 90.376(2)
γ 111.183(2)
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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) 1.9457
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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