Crystallography Open Database

Information card for entry 4519080

4519079 << 4519080 >> 4519081

Preview

Coordinates	4519080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 B F4 N2 O2
Calculated formula	C18 H33 B F4 N2 O2
SMILES	O=C(OCCCCCCCCCCC)CCn1cc[n+](c1)C.[B](F)(F)(F)[F-]
Title of publication	Ester-Containing Imidazolium-Type Ionic Liquid Crystals Derived from Bio-based Fatty Alcohols
Authors of publication	del Río, Enrique; Vidil, Thomas; Gati, Wafa; Grau, Étienne; Taton, Daniel; Cramail, Henri
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2021
Journal volume	9
Journal issue	37
Pages of publication	12687 - 12698
a	17.223 ± 0.004 Å
b	8.252 ± 0.002 Å
c	15.149 ± 0.004 Å
α	90°
β	99.137 ± 0.004°
γ	90°
Cell volume	2125.7 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269502 (current)	2021-10-04	cif/ Adding structures of 4519080 via cif-deposit CGI script.	4519080.cif