Crystallography Open Database

Information card for entry 4003661

Preview

Coordinates	4003661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H21 Bi Cl6 F3 N3
Calculated formula	C6 H21 Bi Cl6 F3 N3
SMILES	[Bi](Cl)(Cl)([Cl-])(Cl)([Cl-])[Cl-].[NH3+]CCF.[NH3+]CCF.FCC[NH3+]
Title of publication	Fluorine Substitution in Ethylamine Triggers Second Harmonic Generation in Noncentrosymmetric Crystalline [NH3CH2CH2F]3BiCl6
Authors of publication	Chu, Lu-Lu; Zhang, Tie; Gao, Ya-Fang; Zhang, Wan-Ying; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
Journal of publication	Chemistry of Materials
Year of publication	2020
a	11.962 ± 0.0008 Å
b	20.4349 ± 0.0015 Å
c	8.0383 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1964.9 ± 0.2 Å³
Cell temperature	383 ± 2 K
Ambient diffraction temperature	383 ± 2 K
Number of distinct elements	6
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1309
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
255323 (current)	2020-08-15	cif/ Adding structures of 4003661 via cif-deposit CGI script.	4003661.cif