Crystallography Open Database

Information card for entry 7110357

Preview

Coordinates	7110357.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trisodium Fluoromethylenetrisphosphonate Pentahydrate
Formula	C H13 F Na3 O14 P3
Calculated formula	C H3 F Na3 O14 P3
SMILES	C(F)(P(=O)([O-])O)(P([O-])(=O)O)P(=O)(O)[O-].[Na+].[Na+].O.O.[Na+].O.O.O
Title of publication	Synthesis of novel ‘supercharged’ analogues of pyrophosphoric acid
Authors of publication	Liu, Xiaohai; Adams, Harry; Michael Blackburn, G.
Journal of publication	Chemical Communications
Year of publication	1998
Journal issue	23
Pages of publication	2619
a	8.761 ± 0.007 Å
b	9.19 ± 0.007 Å
c	10.096 ± 0.007 Å
α	68.07 ± 0.06°
β	74.71 ± 0.07°
γ	62.9 ± 0.05°
Cell volume	666.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180217 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110357.cif
95006	2014-01-28	cif/ Adding structures of 7110357 via cif-deposit CGI script.	7110357.cif