Crystallography Open Database

Information card for entry 4508521

Preview

Coordinates	4508521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N2 Na O6 S
Calculated formula	C11 H13 N2 Na O6 S
SMILES	c1(ccccc1N/N=C(C(=O)C)\C(=O)C)S(=O)(=O)[O-].O.[Na+]
Title of publication	Structural Versatility of Alkali Metal Coordination Polymers Driven by Arylhydrazones of β-Diketones
Authors of publication	Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Kirillov, Alexander M.; Kopylovich, Maximilian N.; Mizar, Archana; Pombeiro, Armando J. L.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5076
a	10.8622 ± 0.0005 Å
b	11.5477 ± 0.0006 Å
c	18.5728 ± 0.0009 Å
α	77.413 ± 0.002°
β	73.814 ± 0.001°
γ	67.829 ± 0.002°
Cell volume	2055.17 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.072
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183806 (current)	2016-06-20	cif/4-7: Fixing some wrong Z values.	4508521.cif
179621	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 4/50/85.	4508521.cif
91538	2013-12-13	cif/ Adding structures of 4508521, 4508522, 4508523, 4508524, 4508525 via cif-deposit CGI script.	4508521.cif