Crystallography Open Database

Information card for entry 1568260

Preview

Coordinates	1568260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H41 Br N2
Calculated formula	C21 H41 Br N2
SMILES	[Br-].n1(cc[n+](c1C)CCCCCCCCCCCCCCCC)C
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	6.715 ± 0.003 Å
b	7.437 ± 0.002 Å
c	24.396 ± 0.009 Å
α	86.48 ± 0.02°
β	82.188 ± 0.017°
γ	68.301 ± 0.012°
Cell volume	1121.4 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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.	1568260.cif
280264	2023-01-10	cif/ Adding structures of 1568260, 1568261, 1568262 via cif-deposit CGI script.	1568260.cif