Crystallography Open Database

Information card for entry 2023458

2023457 << 2023458 >> 2023459

Preview

Coordinates	2023458.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Benzyl-1-ethyl-1,2,4-triazolium bromide
Formula	C11 H14 Br N3
Calculated formula	C11 H14 Br N3
Title of publication	Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium.
Authors of publication	Lerch, Timothy G.; Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	350 - 357
a	19.6908 ± 0.001 Å
b	4.7431 ± 0.0002 Å
c	12.6482 ± 0.0005 Å
α	90°
β	100.4 ± 0.004°
γ	90°
Cell volume	1161.88 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 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	0.0535
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
299528 (current)	2025-05-03	cif/ Updating files of 2023458, 2023459, 2023460, 2023461 Original log message: Adding full bibliography for 2023458--2023461.cif.	2023458.cif
298641	2025-03-28	cif/ Adding structures of 2023458, 2023459, 2023460, 2023461 via cif-deposit CGI script.	2023458.cif