Crystallography Open Database

Information card for entry 7118622

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Structure parameters

Formula	C38 H57 F12 N11 O12 P4 S8
Calculated formula	C38 H57 F12 N11 O12 P4 S8
SMILES	C(#N)C.C(#N)C.C(#N)C.c1(n(c(c(C)[n+]1C)C)C)P1SP(c2n(c(c(C)[n+]2C)C)C)SP(c2n(c(c(C)[n+]2C)C)C)SP(c2n(c(c(C)[n+]2C)C)C)S1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Tetra-cationic imidazoliumyl-substituted phosphorus-sulfur heterocycles from a cationic organophosphorus sulfide.
Authors of publication	Henne, Florian D.; Watt, Fabian A.; Schwedtmann, Kai; Hennersdorf, Felix; Kokoschka, Malte; Weigand, Jan J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2023 - 2026
a	9.1184 ± 0.0007 Å
b	13.9277 ± 0.001 Å
c	25.5013 ± 0.0018 Å
α	101.117 ± 0.001°
β	91.826 ± 0.001°
γ	94.621 ± 0.001°
Cell volume	3163.8 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118622.cif
175120	2016-01-27	cif/ Adding structures of 7118622 via cif-deposit CGI script.	7118622.cif