Crystallography Open Database

Information card for entry 4025952

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Structure parameters

Common name	DM226
Chemical name	4-phenyl-1-ethyl-4H-1,2,4-triazolium bromide
Formula	C10 H12 Br N3
Calculated formula	C10 H12 Br N3
SMILES	[Br-].n1(cn[n+](c1)CC)c1ccccc1
Title of publication	1,2,4-Triazole-Based Tunable Aryl/Alkyl Ionic Liquids
Authors of publication	Dirk Meyer; Thomas Strassner
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	305 - 308
a	8.239 ± 0.0009 Å
b	16.923 ± 0.0005 Å
c	7.936 ± 0.002 Å
α	90°
β	95.924 ± 0.008°
γ	90°
Cell volume	1100.6 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Ambient diffracton pressure	101.3 kPa
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	0.0639
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025952.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025952.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025952.cif
37361	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025952 via cif-deposit CGI script.	4025952.cif