Crystallography Open Database

Information card for entry 4509390

Preview

Coordinates	4509390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 Na2 O8 P2
Calculated formula	C6 H14 Na2 O8 P2
SMILES	[Na+].[Na+].O.P(=O)([O-])(OP(=O)([O-])CC/C=C(CO)\C)O
Title of publication	Structural and Physicochemical Characterization of a Solid Solution Produced by Antisolvent Crystallization of a New Phosphoantigen
Authors of publication	Descamps, Guillaume; Cartigny, Yohann; Sanselme, Morgane; Petit, Marie-Noëlle; Petit, Samuel; Aubin, Eric; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	9
Pages of publication	3910
a	12.2012 ± 0.0015 Å
b	11.0296 ± 0.0014 Å
c	9.4947 ± 0.0012 Å
α	90°
β	92.928 ± 0.002°
γ	90°
Cell volume	1276.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0411
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179629 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/93.	4509390.cif
97254	2014-01-29	cif/ Adding structures of 4509390 via cif-deposit CGI script.	4509390.cif