Crystallography Open Database

Information card for entry 7219411

7219410 << 7219411 >> 7219412

Preview

Coordinates	7219411.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C12C5triaz] Br
Formula	C19 H38 Br N3
Calculated formula	C19 H38 Br N3
SMILES	[Br-].n1n(CCCCCCCCCCCC)cc[n+]1CCCCC
Title of publication	Triazolium Based Ionic Liquid Crystals: Effect of Asymmetric Substitution
Authors of publication	Mudring, Anja-Verena; Stappert, Kathrin
Journal of publication	RSC Adv.
Year of publication	2015
a	5.4919 ± 0.0009 Å
b	8.7562 ± 0.0016 Å
c	23.694 ± 0.005 Å
α	85.92 ± 0.02°
β	88.18 ± 0.02°
γ	82.52 ± 0.02°
Cell volume	1126.6 ± 0.4 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	0.2448
Residual factor for significantly intense reflections	0.1845
Weighted residual factors for significantly intense reflections	0.4586
Weighted residual factors for all reflections included in the refinement	0.484
Goodness-of-fit parameter for all reflections included in the refinement	1.474
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
180525 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219411.cif
130161	2015-01-28	cif/ Adding structures of 7219410, 7219411, 7219412 via cif-deposit CGI script.	7219411.cif