Crystallography Open Database

Information card for entry 7713263

Preview

Coordinates	7713263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 F3 N
Calculated formula	C20 H34 F3 N
SMILES	[N+]1(=CC(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C.F[H][F-][H]F
Title of publication	From cyclic (alkyl)(amino)carbene (CAAC) precursors to fluorinating reagents. Experimental and theoretical study.
Authors of publication	Gruden, Evelin; Prinčič, Griša Grigorij; Hočevar, Jan; Iskra, Jernej; Kvíčala, Jaroslav; Tavčar, Gašper
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	10.8109 ± 0.0004 Å
b	9.4778 ± 0.0003 Å
c	20.4419 ± 0.0007 Å
α	90°
β	103.161 ± 0.004°
γ	90°
Cell volume	2039.53 ± 0.13 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
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	0.0619
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284613 (current)	2023-06-29	cif/ Adding structures of 7713263, 7713264, 7713265, 7713266, 7713267 via cif-deposit CGI script.	7713263.cif