Crystallography Open Database

Information card for entry 1551173

Preview

Coordinates	1551173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 F6 Fe N4 O10 P2 S2
Calculated formula	C28 H40 F6 Fe N4 O10 P2 S2
SMILES	C1(N(C(=C(C)N1C(C)C)C)C(C)C)=[P]1[P](=C2N(C(=C(N2C(C)C)C)C)C(C)C)[Fe]1(C#[O])(C#[O])(C#[O])C#[O].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[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	14.4005 ± 0.0003 Å
b	15.3233 ± 0.0003 Å
c	17.8619 ± 0.0003 Å
α	90°
β	100.914 ± 0.0017°
γ	90°
Cell volume	3870.17 ± 0.13 Å³
Cell temperature	100 ± 0.4 K
Ambient diffraction temperature	100 ± 0.4 K
Number of distinct elements	8
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	0.0553
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1551173.cif