Crystallography Open Database

Information card for entry 7233850

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Coordinates	7233850.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	New triazolium based ionic liquid crystals
Authors of publication	Kathrin Stappert; Derya Unal; Bert Mallick; Anja-Verena Mudring
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	7976 - 7986
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

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