Formula:

C23 H24 O4

OMDB ID:

2962

COD ID:

4026314


Publication details:

Ming-Chang P. Yeh; Ming-Nan Lin; Yi-Shiang Chou; et al.
Synthesis of the Phenanthrene and Cyclohepta[a]naphthalene Skeletons via Gold(I)-Catalyzed Intramolecular Cyclization of Unactivated Cyclic 5-(2-Arylethyl)-1,3-dienes

Publisher:

Journal of Organic Chemistry, 2011, vol: 76, page: 4027


Version History:

No changes

Crystallographic Information

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a 8.4592(3)
b 11.0674(4)
c 11.6506(4)
α 92.842(2)
β 108.109(3)
γ 111.504(2)
Download cif file COD link


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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Indirect band gap DFT GGA* (eV) 3.2947
* 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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