Crystallography Open Database

Information card for entry 1551176

Preview

Coordinates	1551176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H85 F12 N10 O12 P4 S4
Calculated formula	C52 H85 F12 N10 O12 P4 S4
SMILES	c1([n+](c(c(n1C(C)C)C)C)C(C)C)P1P(P(P1c1[n+](c(c(n1C(C)C)C)C)C(C)C)c1[n+](c(c(n1C(C)C)C)C)C(C)C)c1[n+](c(C)c(n1C(C)C)C)C(C)C.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-].CC#N.CC#N.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC)
Authors of publication	Weigand, Jan J.; Schwedtmann, Kai; Haberstroh, Jan; Roediger, Sven; Hennersdorf, Felix; Frontera, Antonio; Bauza, Antonio
Journal of publication	Chemical Science
Year of publication	2019
a	19.31294 ± 0.00018 Å
b	16.76136 ± 0.00017 Å
c	23.1443 ± 0.0002 Å
α	90°
β	105.425 ± 0.001°
γ	90°
Cell volume	7222.19 ± 0.12 Å³
Cell temperature	104.6 ± 0.7 K
Ambient diffraction temperature	104.6 ± 0.7 K
Number of distinct elements	7
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	0.0613
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215615 (current)	2019-05-31	cif/ Adding structures of 1551172, 1551173, 1551174, 1551175, 1551176, 1551177, 1551178, 1551179 via cif-deposit CGI script.	1551176.cif