Crystallography Open Database

Information card for entry 4339763

Preview

Coordinates	4339763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 F3 N2 O3 P S2
Calculated formula	C10 H16 F3 N2 O3 P S2
SMILES	P(=S)(C)(C)[n+]1ccc(cc1)N(C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Coordination complexes of the dimethyl-thio-phosphonium cation and ligand exchange.
Authors of publication	Weigand, Jan J.; Burford, Neil; Mahnke, Devin; Decken, Andreas
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7689 - 7691
a	9.297 ± 0.003 Å
b	11.347 ± 0.004 Å
c	15.335 ± 0.005 Å
α	98.446 ± 0.005°
β	97.67 ± 0.005°
γ	91.537 ± 0.005°
Cell volume	1584.1 ± 0.9 Å³
Cell temperature	198 ± 1 K
Ambient diffraction temperature	198 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339763.cif
117526	2014-06-15	cif/ Adding structures of 4339763 via cif-deposit CGI script.	4339763.cif