Crystallography Open Database

Information card for entry 4113233

Preview

Coordinates	4113233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 F6 O7 P2 S2
Calculated formula	C12 H14 F6 O7 P2 S2
SMILES	[OH3+].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].c12cccc([PH3+])c2c(P)ccc1
Title of publication	Insignificance of P-H...P Hydrogen Bonding: Structural Chemistry of Neutral and Protonated 1,8-Di(phosphinyl)naphthalene
Authors of publication	Stephan A. Reiter; Stefan D. Nogai; Konstantin Karaghiosoff; Hubert Schmidbaur
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15833 - 15843
a	14.1998 ± 0.0002 Å
b	13.4147 ± 0.0001 Å
c	21.2357 ± 0.0003 Å
α	90°
β	98.0005 ± 0.0005°
γ	90°
Cell volume	4005.73 ± 0.09 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178903 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113233.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113233.cif
65656	2012-09-06	cif/ Adding structures of 4113233 via cif-deposit CGI script.	4113233.cif