Crystallography Open Database

Information card for entry 8000562

Preview

Coordinates	8000562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Cl6 In N9 O
Calculated formula	C21 H26 Cl6 In N9 O
SMILES	[In]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.[nH]1c2c([nH+]c1N)cccc2.[nH]1c([nH+]c2c1cccc2)N.[nH]1c2c([nH+]c1N)cccc2.O
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	14.9918 ± 0.0004 Å
b	11.8909 ± 0.0004 Å
c	17.0091 ± 0.0005 Å
α	90°
β	105.138 ± 0.001°
γ	90°
Cell volume	2926.93 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0295
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
271787 (current)	2022-01-04	cif/ Adding structures of 8000562 via cif-deposit CGI script.	8000562.cif