Crystallography Open Database

Information card for entry 4510780

Preview

Coordinates	4510780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N4 O6
Calculated formula	C26 H22 N4 O6
SMILES	c1cccc2c1c(c1ccc([NH3+])cc1)c1ccccc1c2c1ccc([NH3+])cc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Elucidation of Anthracene Arrangement for Excimer Emission at Ambient Conditions
Authors of publication	Sugino, Misa; Araki, Yusuke; Hatanaka, Keisuke; Hisaki, Ichiro; Miyata, Mikiji; Tohnai, Norimitsu
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	4986
a	8.6135 ± 0.00016 Å
b	10.56801 ± 0.00019 Å
c	25.8505 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2353.11 ± 0.08 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179654 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510780.cif
113162	2014-05-08	cif/ Adding structures of 4510780 via cif-deposit CGI script.	4510780.cif