Crystallography Open Database

Information card for entry 4002953

Preview

Coordinates	4002953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Br4 N4 Zn
Calculated formula	C10 H14 Br4 N4 Zn
SMILES	Br[Zn](Br)([Br-])[Br-].[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1
Title of publication	Hybrid Organic‒Inorganic Halides (C5H7N2)2MBr4 (M = Hg, Zn) with High Color Rendering Index and High-Efficiency White-Light Emission
Authors of publication	Yangui, Aymen; Roccanova, Rachel; McWhorter, Timothy M.; Wu, Yuntao; Du, Mao-Hua; Saparov, Bayrammurad
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	8
Pages of publication	2983
a	7.2941 ± 0.0005 Å
b	15.3229 ± 0.001 Å
c	15.3893 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1720 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.018
Residual factor for significantly intense reflections	0.0163
Weighted residual factors for significantly intense reflections	0.0344
Weighted residual factors for all reflections included in the refinement	0.0348
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
220377 (current)	2019-10-29	cif/ Adding structures of 4002953 via cif-deposit CGI script.	4002953.cif