Crystallography Open Database

Information card for entry 1574388

Preview

Coordinates	1574388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Br3 N2 Zn
Calculated formula	C8 H13 Br3 N2 Zn
SMILES	Br[Zn](Br)(Br)[n]1ccccc1CC[NH2+]C
Title of publication	Tuning Covalent Bonding in Znic-Based Hybrid Halides towards Tunable Room-Temperature Phosphorescence
Authors of publication	Cui, Yibo; Lin, Jiawei; Liu, Kunjie; Shao, Yuhe; Zhao, Dong; Guo, Zhongnan; Zhao, Jing; Xia, Zhiguo; Liu, Quanlin
Journal of publication	Chemical Science
Year of publication	2025
a	8.2015 ± 0.0003 Å
b	11.6705 ± 0.0004 Å
c	13.9617 ± 0.0004 Å
α	90°
β	104.989 ± 0.001°
γ	90°
Cell volume	1290.88 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.0466
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
299256 (current)	2025-04-11	cif/ Adding structures of 1574378, 1574379, 1574380, 1574381, 1574382, 1574383, 1574384, 1574385, 1574386, 1574387, 1574388 via cif-deposit CGI script.	1574388.cif