Crystallography Open Database

Information card for entry 1571704

Preview

Coordinates	1571704.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	A2ZnCl4,H2O
Chemical name	A2ZnCl4,H2O
Formula	C16 H22 Cl4 N2 O3 Zn
Calculated formula	C16 H22 Cl4 N2 O3 Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].O=C(c1c([NH3+])cccc1)C.O=C(c1c([NH3+])cccc1)C.O
Title of publication	High-efficiency color-tunable ultralong room-temperature phosphorescence from organic–inorganic metal halides via synergistic inter/intramolecular interactions
Authors of publication	Zhou, Lei; Li, Kailei; Chang, Yuanyuan; Yao, Yuan; Peng, Yuqi; Li, Ming; He, Rongxing
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	26
Pages of publication	10046 - 10055
a	7.308 ± 0.003 Å
b	16.775 ± 0.008 Å
c	17.665 ± 0.008 Å
α	90°
β	101.133 ± 0.012°
γ	90°
Cell volume	2124.8 ± 1.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.1386
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
292873 (current)	2024-07-05	cif/ Updating files of 1571699, 1571700, 1571701, 1571702, 1571703, 1571704 Original log message: Adding full bibliography for 1571699--1571704.cif.	1571704.cif
292006	2024-05-24	cif/ Adding structures of 1571699, 1571700, 1571701, 1571702, 1571703, 1571704 via cif-deposit CGI script.	1571704.cif