Formula:

C13 H10 N4 O

Crystal density:

1.53 g/cc

OMDB ID:

2186

COD ID:

4021059

Publication details:

Cocyclotrimerization of 6-Alkynylpurines with \a,\w-Diynes as a Novel Approach to Biologically Active 6-Arylpurines

Publisher:

Journal of Organic Chemistry, 2004, vol: 69, page: 9224

Version History:

No changes

Crystallographic Information

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a 14.7560(3)
b 9.7250(4)
c 7.2310(7)
α 90.00
β 93.467(3)
γ 90.00
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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) 2.6999
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  55.5883
Effective heavy hole mass (me)  55.5883
Effective electron mass (me)  8.34
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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