Formula:

C13 H10 N2 O2 S

Crystal density:

1.41 g/cc

Color:

white

OMDB ID:

3510

COD ID:

1518655

Publication details:

Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent.

Publisher:

Organic letters, 2015, vol: 17, page: 660

Version History:

No changes

Crystallographic Information

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a 11.9124(16)
b 7.5041(10)
c 14.670(2)
α 90.00
β 111.533(5)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
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) 3.1778
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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