Crystallography Open Database

Information card for entry 1571524

Preview

Coordinates	1571524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 Br2 N2 O4
Calculated formula	C48 H34 Br2 N2 O4
SMILES	Brc1cc2c(c(c3c(NC(=O)C(O)(c4ccccc4)c4ccccc4)ccc4c3ccc(Br)c4)c(NC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)cc1
Title of publication	Employing racemization strategies to simultaneously enhance the quantum yield, lifetime, and water stability of room-temperature phosphorescent materials.
Authors of publication	Lin, Zenggang; Zhang, Peng; Song, Fuqiang; Yang, Yuzhu; Miao, Xuan; Liu, Weisheng
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8052 - 8061
a	12.1612 ± 0.0002 Å
b	10.2907 ± 0.0002 Å
c	36.8655 ± 0.0007 Å
α	90°
β	96.834 ± 0.002°
γ	90°
Cell volume	4580.84 ± 0.15 Å³
Cell temperature	149.98 ± 0.14 K
Ambient diffraction temperature	149.98 ± 0.14 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	0.0704
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292930 (current)	2024-07-05	cif/ Updating files of 1571524, 1571525, 1571526, 1571527 Original log message: Adding full bibliography for 1571524--1571527.cif.	1571524.cif
291459	2024-05-03	cif/ Adding structures of 1571524, 1571525, 1571526, 1571527 via cif-deposit CGI script.	1571524.cif