Crystallography Open Database

Information card for entry 1551172

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Structure parameters

Formula	C24 H42 Cl5 F3 N4 O3 P2 S
Calculated formula	C24 H42 Cl5 F3 N4 O3 P2 S
SMILES	ClP(P(Cl)c1n(c(c([n+]1C(C)C)C)C)C(C)C)c1n(c(c([n+]1C(C)C)C)C)C(C)C.[Cl-].S(=O)(=O)([O-])C(F)(F)F.ClCCl
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	11.51562 ± 0.00004 Å
b	10.67077 ± 0.00003 Å
c	29.25903 ± 0.00009 Å
α	90°
β	90°
γ	90°
Cell volume	3595.37 ± 0.02 Å³
Cell temperature	102 ± 1 K
Ambient diffraction temperature	102 ± 1 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551172.cif
215615	2019-05-31	cif/ Adding structures of 1551172, 1551173, 1551174, 1551175, 1551176, 1551177, 1551178, 1551179 via cif-deposit CGI script.	1551172.cif