Crystallography Open Database

Information card for entry 8000561

Preview

Coordinates	8000561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Br5 N6 Sb
Calculated formula	C14 H16 Br5 N6 Sb
SMILES	[Sb](Br)([Br-])([Br-])(Br)Br.[nH]1c([nH+]c2c1cccc2)N.[nH]1c([nH+]c2c1cccc2)N
Title of publication	Zero-Dimensional Lead-Free Halide with Indirect Optical Gap and Enhanced Photoluminescence by Sb Doping.
Authors of publication	Lin, Jiawei; Liu, Kunjie; Ruan, Hang; Sun, Niu; Chen, Xin; Zhao, Jing; Guo, Zhongnan; Liu, Quanlin; Yuan, Wenxia
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Pages of publication	198 - 207
a	10.3309 ± 0.0006 Å
b	15.6212 ± 0.001 Å
c	14.2713 ± 0.0009 Å
α	90°
β	108.667 ± 0.002°
γ	90°
Cell volume	2182 ± 0.2 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	0.0271
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0508
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
271786 (current)	2022-01-04	cif/ Adding structures of 8000561 via cif-deposit CGI script.	8000561.cif