Crystallography Open Database

Information card for entry 4026097

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Structure parameters

Chemical name	Pyridinium dihydrogenmonothiophosphate
Formula	C5 H8 N O3 P S
Calculated formula	C5 H8 N O3 P S
SMILES	P([O-])(=S)(O)O.[nH+]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	7.9234 ± 0.0004 Å
b	11.0214 ± 0.0005 Å
c	9.0941 ± 0.0003 Å
α	90°
β	95.514 ± 0.002°
γ	90°
Cell volume	790.49 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0236
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026097.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026097.cif
37510	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026097 via cif-deposit CGI script.	4026097.cif