Crystallography Open Database

Information card for entry 1540470

Preview

Structure parameters

Formula	C22 H20 Br N O
Calculated formula	C22 H20 Br N O
SMILES	Brc1ccc(OCCCCn2c3ccccc3c3c2cccc3)cc1
Title of publication	Bright persistent luminescence from pure organic molecules through moderate intermolecular heavy atom effect
Authors of publication	Xue, peng chong; Wang, Panpan; Chen, Peng; Yao, Boqi; Gong, Peng; sun, Jiabao; zhang, Zhenqi; Lu, Ran
Journal of publication	Chem. Sci.
Year of publication	2015
a	9.5118 ± 0.0019 Å
b	19.672 ± 0.004 Å
c	9.821 ± 0.002 Å
α	90°
β	91.45 ± 0.03°
γ	90°
Cell volume	1837.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0749
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540470.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540470.cif
169955	2015-11-03	cif/ Adding structures of 1540468, 1540469, 1540470, 1540471, 1540472, 1540473, 1540474 via cif-deposit CGI script.	1540470.cif