Crystallography Open Database

Information card for entry 7233851

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Coordinates	7233851.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C12C12triaz] I3
Chemical name	1-dodecyl-3-dodecyltriazolium triiodide
Formula	C26 H52 I3 N3
Calculated formula	C26 H52 I3 N3
SMILES	n1(n[n+](cc1)CCCCCCCCCCCC)CCCCCCCCCCCC.I[I-]I
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	23.797 ± 0.002 Å
b	9.0374 ± 0.0006 Å
c	15.9949 ± 0.0015 Å
α	90°
β	107.64°
γ	90°
Cell volume	3278.2 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	0.753
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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