Crystallography Open Database

Information card for entry 1568261

Preview

Coordinates	1568261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H41 I N2
Calculated formula	C21 H41 I N2
SMILES	[I-].n1(cc[n+](c1C)C)CCCCCCCCCCCCCCCC
Title of publication	Bridging the crystal and solution structure of a series of lipid-inspired ionic liquids.
Authors of publication	Bellia, Sophia A.; Metzler, Matthew; Huynh, Marissa; Zeller, Matthias; Mirjafari, Arsalan; Cohn, Pamela; Hillesheim, Patrick C.
Journal of publication	Soft matter
Year of publication	2023
Journal volume	19
Journal issue	4
Pages of publication	749 - 765
a	27.66 ± 0.009 Å
b	9.968 ± 0.0019 Å
c	8.286 ± 0.0016 Å
α	90°
β	91.613 ± 0.012°
γ	90°
Cell volume	2283.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1194
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2727
Weighted residual factors for all reflections included in the refinement	0.2966
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
281616 (current)	2023-03-04	cif/ Updating files of 1568260, 1568261, 1568262 Original log message: Adding full bibliography for 1568260--1568262.cif.	1568261.cif
280264	2023-01-10	cif/ Adding structures of 1568260, 1568261, 1568262 via cif-deposit CGI script.	1568261.cif