Crystallography Open Database

Information card for entry 4509175

Preview

Coordinates	4509175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7.5 Na O5.25
Calculated formula	C8 H5 Na O5.25
SMILES	c1(cc(ccc1)C(=O)O)C(=O)[O-].[Na+].O.O
Title of publication	Synthesis and Structures of Alkali Metal Complexes of Isophthalic Acid: The Interplay of Organic Supramolecular Interactions and Flexible Metal Coordination As Structure-Directing Factors
Authors of publication	Clegg, William; Russo, Luca
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1158
a	15.962 ± 0.003 Å
b	7.4739 ± 0.0011 Å
c	29.588 ± 0.003 Å
α	90°
β	104.928 ± 0.012°
γ	90°
Cell volume	3410.7 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1032
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509175.cif
97159	2014-01-29	cif/ Adding structures of 4509174, 4509175, 4509176, 4509177 via cif-deposit CGI script.	4509175.cif