Crystallography Open Database

Information card for entry 8000560

Preview

Coordinates	8000560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Br6 In N9 O
Calculated formula	C21 H26 Br6 In N9 O
SMILES	[In]([Br-])([Br-])(Br)([Br-])(Br)Br.O.Nc1[nH]c2c([nH+]1)cccc2.[nH]1c2c([nH+]c1N)cccc2.[nH]1c2ccccc2[nH+]c1N
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	15.3534 ± 0.0005 Å
b	11.9467 ± 0.0006 Å
c	17.3788 ± 0.0007 Å
α	90°
β	103.369 ± 0.001°
γ	90°
Cell volume	3101.3 ± 0.2 Å³
Cell temperature	150 ± 2 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	0.0358
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
271785 (current)	2022-01-04	cif/ Adding structures of 8000560 via cif-deposit CGI script.	8000560.cif