Crystallography Open Database

Information card for entry 1504358

Preview

Coordinates	1504358.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hexamethyldiphosphonium triflate
Formula	C8 H18 F6 O6 P2 S2
Calculated formula	C8 H18 F6 O6 P2 S2
Title of publication	Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication.
Authors of publication	Wolstenholme, David J.; Weigand, Jan J.; Davidson, Reagan J.; Pearson, Jason K.; Cameron, T. Stanley
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	15
Pages of publication	3424 - 3431
a	9.1795 ± 0.0004 Å
b	9.1795 ± 0.0004 Å
c	17.7956 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1298.62 ± 0.11 Å³
Cell temperature	123.1 ± 0.5 K
Ambient diffraction temperature	123.1 ± 0.5 K
Number of distinct elements	6
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections included in the refinement	0.028
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192295 (current)	2017-02-19	cif/1/50/43/ (antanas@kurmis) Marking atoms 'DUM0', 'DUM1', DUM2', 'DUM3', 'DUM4', 'DUM5' and 'DUM6' as dummy atoms in entry 1504358.	1504358.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504358.cif
120212	2014-07-14	cif/1/50/ (antanas@echidna.ibt.lt) Adding 'atom_site_type_symbol' tag to COD entry 1504358.	1504358.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504358.cif
41982	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504358 via cif-deposit CGI script.	1504358.cif