Crystallography Open Database

Information card for entry 4106566

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Structure parameters

Formula	C19 H34 B F4 N O7
Calculated formula	C19 H34 B F4 N O7
SMILES	[B](F)(F)(F)[F-].O1CCOCCOCCOCCOCCOCC1.[NH3+]c1ccc(OC)cc1
Title of publication	Supramolecular Bola-Like Ferroelectric: 4-Methoxyanilinium Tetrafluoroborate-18-crown-6
Authors of publication	Da-Wei Fu; Wen Zhang; Hong-Ling Cai; Yi Zhang; Jia-Zhen Ge; Ren-Gen Xiong; Songping D. Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12780 - 12786
a	15.913 ± 0.003 Å
b	12.505 ± 0.003 Å
c	11.285 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2245.6 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106566.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106566.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106566.cif
53368	2012-04-19	cif/ Adding structures of 4106566 via cif-deposit CGI script.	4106566.cif