Crystallography Open Database

Information card for entry 4109497

Preview

Coordinates	4109497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 F3 O3 P5 S
Calculated formula	C37 H30 F3 O3 P5 S
SMILES	[P+]1(P(P(P(P1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.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	10.6004 ± 0.0006 Å
b	16.711 ± 0.0008 Å
c	20.0606 ± 0.0011 Å
α	90°
β	92.255 ± 0.001°
γ	90°
Cell volume	3550.8 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 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	0.0502
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178840 (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 4/10/94.	4109497.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109497.cif
58274	2012-05-28	cif/ Adding structures of 4109497 via cif-deposit CGI script.	4109497.cif