Crystallography Open Database

Information card for entry 7242093

7242092 << 7242093 >> 7242094

Preview

Coordinates	7242093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H33 Br N2
Calculated formula	C17 H33 Br N2
SMILES	[Br-].n1(CCCCCCCCCCCC)c([n+](C)cc1)C
Title of publication	Developing design tools for introducing and tuning structural order in ionic liquids
Authors of publication	Renier, Olivier; Bousrez, Guillaume; Yang, Mei; Hölter, Milena; Mallick, Bert; Smetana, Volodymyr; Mudring, Anja-Verena
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	8
Pages of publication	1785 - 1795
a	22.453 ± 0.0013 Å
b	8.5697 ± 0.0005 Å
c	10.2184 ± 0.0007 Å
α	90°
β	91.87 ± 0.002°
γ	90°
Cell volume	1965.1 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.1164
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
262553 (current)	2021-03-05	cif/ Updating files of 7242091, 7242092, 7242093 Original log message: Adding full bibliography for 7242091--7242093.cif.	7242093.cif
260996	2021-01-16	cif/ Adding structures of 7242091, 7242092, 7242093 via cif-deposit CGI script.	7242093.cif