Formula:

C15 H19 N3 O2

OMDB ID:

3924

COD ID:

1508656


Publication details:

Site-selective hydrogen-bonding-induced fluorescence quenching of highly solvatofluorochromic GFP-like chromophores.

Publisher:

Organic letters, 2012, vol: 14, page: 5034


Version History:

No changes

Crystallographic Information

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a 9.4598(2)
b 7.61760(10)
c 10.0179(2)
α 90.00
β 95.575(2)
γ 90.00
Download cif file COD link


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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Indirect band gap DFT GGA* (eV) 1.5191
Magnetization density [μB3]  0
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
Band structure
Density of states


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