Crystallography Open Database

Information card for entry 4129550

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Structure parameters

Formula	C18 H38 B F4 N O6
Calculated formula	C18 H38 B F4 N O6
SMILES	C1(CCCCC1)[NH3+].O1CCOCCOCCOCCOCCOCC1.[B](F)(F)(F)[F-]
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	13.381 ± 0.003 Å
b	12.051 ± 0.002 Å
c	14.234 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2295.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0909
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129550.cif
240248	2019-11-25	cif/ Adding structures of 4129550 via cif-deposit CGI script.	4129550.cif