Crystallography Open Database

Information card for entry 1568995

Preview

Coordinates	1568995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H22 Br8 N2 Sn
Calculated formula	C8 H22 Br8 N2 Sn
Title of publication	An anomalous ferroelastic phase transition arising from an unusual <i>cis</i>-/<i>anti</i>-conformational reversal of polar organic cations.
Authors of publication	Zhao, Bing-Qing; Chen, Xiao-Xian; Ye, Hui; Gong, Ya-Ping; Wang, Jun; Ye, Le; Zhang, Wei-Xiong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	22
Pages of publication	5965 - 5973
a	8.7521 ± 0.0007 Å
b	9.7104 ± 0.0006 Å
c	14.0201 ± 0.0011 Å
α	90°
β	94.43 ± 0.008°
γ	90°
Cell volume	1187.96 ± 0.15 Å³
Cell temperature	350 ± 2 K
Ambient diffraction temperature	350 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.2463
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284890 (current)	2023-07-05	cif/ Updating files of 1568992, 1568993, 1568994, 1568995 Original log message: Adding full bibliography for 1568992--1568995.cif.	1568995.cif
282947	2023-05-03	cif/ Adding structures of 1568992, 1568993, 1568994, 1568995 via cif-deposit CGI script.	1568995.cif