Crystallography Open Database

Information card for entry 1540469

Preview

Coordinates	1540469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br N
Calculated formula	C16 H15 Br N
SMILES	BrCCCCn1c2ccccc2c2ccccc12
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	16.0499 ± 0.0009 Å
b	7.6796 ± 0.0003 Å
c	22.6554 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2792.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.1402
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	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.	1540469.cif
169955	2015-11-03	cif/ Adding structures of 1540468, 1540469, 1540470, 1540471, 1540472, 1540473, 1540474 via cif-deposit CGI script.	1540469.cif