Crystallography Open Database

Information card for entry 4129549

Preview

Coordinates	4129549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H38 Cl N O10
Calculated formula	C18 H38 Cl N O10
SMILES	Cl(=O)(=O)(=O)[O-].C1(CCCCC1)[NH3+].O1CCOCCOCCOCCOCCOCC1
Title of publication	Unusual High-Temperature Reversible Phase-Transition Behavior, Structures, and Dielectric-Ferroelectric Properties of Two New Crown Ether Clathrates.
Authors of publication	Tang, Yun-Zhi; Yu, Yin-Mei; Xiong, Jian-Bo; Tan, Yu-Hui; Wen, He-Rui
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	41
Pages of publication	13345 - 13351
a	13.2727 ± 0.0006 Å
b	12.2599 ± 0.0006 Å
c	14.2024 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2311.04 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
240247 (current)	2019-11-25	cif/ Adding structures of 4129549 via cif-deposit CGI script.	4129549.cif