Crystallography Open Database

Information card for entry 7157695

Preview

Coordinates	7157695.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-dimethyl-4-phenyl-1,2,3-triazolium iodide
Formula	C10 H12 I N3
Calculated formula	C10 H12 I N3
SMILES	[I-].n1n(cc([n+]1C)c1ccccc1)C
Title of publication	Anion-cation synergistic metal-free catalytic oxidative homocoupling of benzylamines by triazolium iodide salts.
Authors of publication	Byrne, Joseph P.; Albrecht, Martin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	37
Pages of publication	7379 - 7387
a	13.9563 ± 0.0002 Å
b	10.5922 ± 0.0002 Å
c	15.5819 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2303.44 ± 0.06 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
258948 (current)	2020-11-06	cif/ Updating files of 7157695, 7157696, 7157697 Original log message: Adding full bibliography for 7157695--7157697.cif.	7157695.cif
255916	2020-09-05	cif/ Adding structures of 7157695, 7157696, 7157697 via cif-deposit CGI script.	7157695.cif