Crystallography Open Database

Information card for entry 4510780

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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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510780.cif
179654	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