Crystallography Open Database

Information card for entry 7242091

7242090 << 7242091 >> 7242092

Preview

Coordinates	7242091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 Br N2
Calculated formula	C16 H31 Br N2
SMILES	c1cn(c([nH+]1)C)CCCCCCCCCCCC.[Br-]
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	6.989 ± 0.0014 Å
b	8.308 ± 0.0017 Å
c	16.476 ± 0.003 Å
α	83.84 ± 0.03°
β	78.78 ± 0.03°
γ	79.1 ± 0.03°
Cell volume	919 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0906
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7242091.cif
260996	2021-01-16	cif/ Adding structures of 7242091, 7242092, 7242093 via cif-deposit CGI script.	7242091.cif