Crystallography Open Database

Information card for entry 4002954

Preview

Coordinates	4002954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DD115
Chemical name	di(4-aminopyridine)tetrabromomercurate
Formula	C10 H16 Br4 Hg N4 O
Calculated formula	C10 H16 Br4 Hg N4 O
SMILES	c1c(cc[nH+]c1)N.O.Br[Hg](Br)([Br-])[Br-].c1c(cc[nH+]c1)N
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	6.7934 ± 0.0007 Å
b	13.8808 ± 0.0015 Å
c	18.685 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1762 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0322
Weighted residual factors for all reflections included in the refinement	0.0338
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
220378 (current)	2019-10-29	cif/ Adding structures of 4002954 via cif-deposit CGI script.	4002954.cif