Crystallography Open Database

Information card for entry 7233852

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Coordinates	7233852.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	[I-](I)I.n1n(CCCCCCCCCCCC)cc[n+]1CCCCCCCCCCCC
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	8.471 ± 0.005 Å
b	9.05 ± 0.005 Å
c	22.523 ± 0.005 Å
α	90°
β	93.286 ± 0.005°
γ	90°
Cell volume	1723.8 ± 1.4 Å³
Cell temperature	323 ± 2 K
Ambient diffraction temperature	323 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	0.685
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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