Crystallography Open Database

Information card for entry 1551178

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Structure parameters

Formula	C78 H85 F9 N4 O6 P4 Pd S2
Calculated formula	C78 H85 F9 N4 O6 P4 Pd S2
SMILES	FC(F)(F)S(=O)(=O)[O-].C1(=[P]2[P](=C3N(C(=C(N3C(C)C)C)C)C(C)C)[Pd]2([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)N(C(C)C)C(C)=C(N1C(C)C)C.Fc1ccccc1.Fc1ccccc1.Fc1ccccc1.O=S(=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	15.0248 ± 0.00018 Å
b	19.8179 ± 0.0003 Å
c	25.712 ± 0.0004 Å
α	90°
β	91.309 ± 0.0012°
γ	90°
Cell volume	7654.01 ± 0.19 Å³
Cell temperature	100.1 ± 0.7 K
Ambient diffraction temperature	100.1 ± 0.7 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	0.0644
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
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.	1551178.cif
215615	2019-05-31	cif/ Adding structures of 1551172, 1551173, 1551174, 1551175, 1551176, 1551177, 1551178, 1551179 via cif-deposit CGI script.	1551178.cif