Crystallography Open Database

Information card for entry 4109500

Preview

Coordinates	4109500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 F3 O3 P5 S
Calculated formula	C27 H26 F3 O3 P5 S
SMILES	[P+]1(P(P(P(P1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
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	9.9468 ± 0.0012 Å
b	12.7582 ± 0.0015 Å
c	12.9535 ± 0.0015 Å
α	109.358 ± 0.002°
β	97.345 ± 0.002°
γ	104.076 ± 0.002°
Cell volume	1464.8 ± 0.3 Å³
Cell temperature	198 ± 1 K
Ambient diffraction temperature	198 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation probe	x-ray
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
178841 (current)	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 4/10/95.	4109500.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109500.cif
58277	2012-05-28	cif/ Adding structures of 4109500 via cif-deposit CGI script.	4109500.cif