Crystallography Open Database

Information card for entry 1514872

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Structure parameters

Formula	C16 H8 N2 Se
Calculated formula	C16 H8 N2 Se
SMILES	[se]1nc2c(n1)c1cccc3ccc4cccc2c4c13
Title of publication	Synthesis, physical properties and self-assembly behavior of azole-fused pyrene derivatives.
Authors of publication	Xiao, Jinchong; Xiao, Xuyu; Zhao, Yanlei; Wu, Bo; Liu, Zhenying; Zhang, Xuemin; Wang, Sujuan; Zhao, Xiaohui; Liu, Lei; Jiang, Li
Journal of publication	Nanoscale
Year of publication	2013
Journal volume	5
Journal issue	12
Pages of publication	5420 - 5425
a	9.9546 ± 0.0007 Å
b	9.6031 ± 0.0007 Å
c	12.4807 ± 0.0009 Å
α	90°
β	105.463 ± 0.001°
γ	90°
Cell volume	1149.91 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514872.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514872.cif
110377	2014-04-18	cif/ Adding structures of 1514872 via cif-deposit CGI script.	1514872.cif