Crystallography Open Database

Information card for entry 4512604

Preview

Coordinates	4512604.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C1C12triaz]Br
Formula	C15 H30 Br N3
Calculated formula	C15 H30 Br N3
SMILES	n1(n[n+](cc1)CCCCCCCCCCCC)C.[Br-]
Title of publication	Influence of the Counteranion on the Ability of 1-Dodecyl-3-methyltriazolium Ionic Liquids to Form Mesophases
Authors of publication	Stappert, Kathrin; Ünal, Derya; Spielberg, Eike T.; Mudring, Anja-Verena
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	752
a	5.4934 ± 0.0017 Å
b	8.7114 ± 0.0015 Å
c	19.501 ± 0.005 Å
α	78.91 ± 0.02°
β	85.39 ± 0.03°
γ	84.046 ± 0.017°
Cell volume	909.1 ± 0.4 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	0.0483
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
179674 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26.	4512604.cif
132754	2015-03-04	cif/ Updating files of 4512603, 4512604, 4512605 Original log message: Adding full bibliography for 4512603--4512605.cif.	4512604.cif
130357	2015-02-04	cif/ Adding structures of 4512604 via cif-deposit CGI script.	4512604.cif