Crystallography Open Database

Information card for entry 8000521

Preview

Coordinates	8000521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H27 Cl5 N3 O Sb
Calculated formula	C9 H27 Cl5 N3 O Sb
SMILES	[Sb](Cl)(Cl)([Cl-])([Cl-])Cl.O=CN(C)C.[NH+](C)(C)C.[NH+](C)(C)C
Title of publication	Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)<sub>2</sub>SbCl<sub>5</sub>·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability.
Authors of publication	Wei, Qilin; Chang, Tong; Zeng, Ruosheng; Cao, Sheng; Zhao, Jialong; Han, Xinxin; Wang, Lishuang; Zou, Bingsuo
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Pages of publication	7091 - 7099
a	9.1372 ± 0.0003 Å
b	17.9515 ± 0.0007 Å
c	12.0858 ± 0.0005 Å
α	90°
β	90.47 ± 0.001°
γ	90°
Cell volume	1982.32 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0275
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
267727 (current)	2021-07-24	cif/ Adding structures of 8000521 via cif-deposit CGI script.	8000521.cif