Crystallography Open Database

Information card for entry 7219412

7219411 << 7219412 >> 7219413

Preview

Coordinates	7219412.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C12C12triaz] Br
Chemical name	1-dodecyl-3-dodecyltriazolium bromide
Formula	C26 H52 Br N3
Calculated formula	C26 H52 Br N3
SMILES	[Br-].n1(n[n+](CCCCCCCCCCCC)cc1)CCCCCCCCCCCC
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	4.916 ± 0.005 Å
b	8.38 ± 0.009 Å
c	35.58 ± 0.04 Å
α	86.97 ± 0.03°
β	87.29 ± 0.03°
γ	75.07 ± 0.03°
Cell volume	1413 ± 3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.137
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.2102
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	7219412.cif
130161	2015-01-28	cif/ Adding structures of 7219410, 7219411, 7219412 via cif-deposit CGI script.	7219412.cif