Crystallography Open Database

Information card for entry 7242092

7242091 << 7242092 >> 7242093

Preview

Coordinates	7242092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H57 Br N2 O
Calculated formula	C28 H57 Br N2 O
SMILES	[Br-].n1(c([n+](cc1)CCCCCCCCCCCC)C)CCCCCCCCCCCC.O
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	7.595 ± 0.007 Å
b	9.979 ± 0.01 Å
c	20.822 ± 0.019 Å
α	85.1 ± 0.03°
β	83.7 ± 0.04°
γ	84.22 ± 0.03°
Cell volume	1556 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
262553 (current)	2021-03-05	cif/ Updating files of 7242091, 7242092, 7242093 Original log message: Adding full bibliography for 7242091--7242093.cif.	7242092.cif
260996	2021-01-16	cif/ Adding structures of 7242091, 7242092, 7242093 via cif-deposit CGI script.	7242092.cif