Crystallography Open Database

Information card for entry 1574383

Preview

Coordinates	1574383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Cl3 N2 Zn
Calculated formula	C8 H13 Cl3 N2 Zn
SMILES	[Zn](Cl)(Cl)(Cl)[n]1c(CC[NH2+]C)cccc1
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	8.0104 ± 0.0002 Å
b	11.5319 ± 0.0004 Å
c	13.8196 ± 0.0004 Å
α	90°
β	105.667 ± 0.001°
γ	90°
Cell volume	1229.16 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 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	0.065
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0656
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
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.	1574383.cif