Crystallography Open Database

Information card for entry 4510778

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Structure parameters

Formula	C26 H22 Cl2 N2
Calculated formula	C26 H22 Cl2 N2
SMILES	[Cl-].[Cl-].[NH3+]c1ccc(c2c3ccccc3c(c3ccccc23)c2ccc([NH3+])cc2)cc1
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	10.8562 ± 0.0002 Å
b	8.0322 ± 0.0001 Å
c	14.1325 ± 0.0003 Å
α	90°
β	102.146 ± 0.0008°
γ	90°
Cell volume	1204.76 ± 0.04 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.3859
Goodness-of-fit parameter for all reflections included in the refinement	2.035
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
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.	4510778.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.	4510778.cif
113160	2014-05-08	cif/ Adding structures of 4510778 via cif-deposit CGI script.	4510778.cif