Crystallography Open Database

Information card for entry 4313498

Preview

Coordinates	4313498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N Na O3 S
Calculated formula	C12 H14 N Na O3 S
SMILES	[Na+].O=S([O-])(=CC#N)c1ccccc1.O1CCCC1
Title of publication	Aggregation Patterns in α,α'-Stabilized Carbanions: Assembly of a Sodium Cage Polymer by Slip-Stacking of Dimers
Authors of publication	Kenneth W. Henderson; Alan R. Kennedy; Dugald J. MacDougall
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	2736 - 2741
a	5.87 ± 0.0001 Å
b	21.769 ± 0.0005 Å
c	10.13 ± 0.0002 Å
α	90°
β	90.949 ± 0.001°
γ	90°
Cell volume	1294.27 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
179193 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/34.	4313498.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313498.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313498.cif
6567	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313498 via cif-deposit CGI script.	4313498.cif