Crystallography Open Database

Information card for entry 4109498

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Structure parameters

Formula	C27 H50 F3 O3 P5 S
Calculated formula	C27 H50 F3 O3 P5 S
SMILES	[P+]1(P(P(P(P1C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Cyclotetraphosphinophosphonium Ions: Synthesis, Structures, and Pseudorotation
Authors of publication	C. Adam Dyker; Susanne D. Riegel; Neil Burford; Michael D. Lumsden; Andreas Decken
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7464 - 7474
a	20.0981 ± 0.0015 Å
b	34.842 ± 0.003 Å
c	9.6712 ± 0.0007 Å
α	90°
β	94.697 ± 0.001°
γ	90°
Cell volume	6749.6 ± 0.9 Å³
Cell temperature	213 ± 1 K
Ambient diffraction temperature	213 ± 1 K
Number of distinct elements	6
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	0.0848
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109498.cif
178840	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109498.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109498.cif
58275	2012-05-28	cif/ Adding structures of 4109498 via cif-deposit CGI script.	4109498.cif