Crystallography Open Database

Information card for entry 4026096

Preview

Coordinates	4026096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentathiodiphosphoric acid-P,P-bis(pyridiniumbetain)
Formula	C10 H10 N2 P2 S5
Calculated formula	C10 H10 N2 P2 S5
SMILES	P(SP(=S)([S-])[n+]1ccccc1)(=S)([S-])[n+]1ccccc1
Title of publication	Thionations Using a P4S10-Pyridine Complex in Solvents Such as Acetonitrile and Dimethyl Sulfone
Authors of publication	Jan Bergman; Birgitta Pettersson; Vedran Hasimbegovic; Per H. Svensson
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1546 - 1553
a	9.382 ± 0.0019 Å
b	12.916 ± 0.003 Å
c	13.29 ± 0.003 Å
α	89.09 ± 0.03°
β	88.04 ± 0.02°
γ	86.02 ± 0.03°
Cell volume	1605.5 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
178439 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026096.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026096.cif
37509	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026096 via cif-deposit CGI script.	4026096.cif