Crystallography Open Database

Information card for entry 1550868

Preview

Coordinates	1550868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 Br2 N
Calculated formula	C18 H11 Br2 N
SMILES	Brc1cc(n2c3c(c4c2cccc4)cccc3)cc(Br)c1
Title of publication	Direct Populating Triplet Excited States through Singlet-Triplet Transition for Visible-Light Excitable Organic Afterglow
Authors of publication	Yuan, Jie; Chen, Run-Feng; Tang, Xingxing; Tao, Ye; Xu, Shen; Jin, Lu; Chen, Cailin; Zhou, Xinhui; Zheng, Chao; Huang, Wei
Journal of publication	Chemical Science
Year of publication	2019
a	14.9529 ± 0.0014 Å
b	8.173 ± 0.0008 Å
c	24.26 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2964.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0434
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
216710 (current)	2019-07-03	Fixing Z values and formulae	1550868.cif
214571	2019-04-10	cif/ Adding structures of 1550866, 1550867, 1550868 via cif-deposit CGI script.	1550868.cif