Crystallography Open Database

Information card for entry 2023112

2023111 << 2023112 >> 2023113

Preview

Coordinates	2023112.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-Isopropylidene-<i>N</i>,2,4,6-tetramethylanilinium trifluoromethanesulfonate
Formula	C14 H20 F3 N O3 S
Calculated formula	C14 H20 F3 N O3 S
Title of publication	Synthesis and crystal structures of N,2,4,6-tetramethylanilinium trifluoromethanesulfonate and N-isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate
Authors of publication	Stewart, John W.; Irons, Elena M.; Osorio Abanto, Giovanna; Zeller, Matthias; Zaleski, Curtis M.; Predecki, Daniel P.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	5
a	6.858 ± 0.0004 Å
b	19.4619 ± 0.0012 Å
c	12.6131 ± 0.0007 Å
α	90°
β	102.024 ± 0.002°
γ	90°
Cell volume	1646.53 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
291385 (current)	2024-04-27	cif/ Adding structures of 2023111, 2023112 via cif-deposit CGI script.	2023112.cif