Crystallography Open Database

Information card for entry 1569292

Preview

Coordinates	1569292.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dibutyldiallylammonium hexafluorophosphate
Formula	C14 H28 F6 N P
Calculated formula	C14 H28 F6 N P
SMILES	[N+](CC=C)(CC=C)(CCCC)CCCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Competitive isomerization and catalyst decomposition during ring-closing metathesis
Authors of publication	Killeen, Charles; Liu, Jie; Zijlstra, Harmen S.; Maass, Florian; Piers, James; Adams, Reid; Oliver, Allen; McIndoe, J. Scott
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	13
Pages of publication	4000 - 4008
a	9.4663 ± 0.0013 Å
b	13.2301 ± 0.0018 Å
c	14.178 ± 0.002 Å
α	90°
β	93.998 ± 0.002°
γ	90°
Cell volume	1771.3 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0417
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
284825 (current)	2023-07-05	cif/ Updating files of 1569291, 1569292 Original log message: Adding full bibliography for 1569291--1569292.cif.	1569292.cif
284538	2023-06-29	cif/ Adding structures of 1569291, 1569292 via cif-deposit CGI script.	1569292.cif