Crystallography Open Database

Information card for entry 7027418

Preview

Coordinates	7027418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 N Na O10
Calculated formula	C12 H26 N Na O10
SMILES	[Na]1234([O]=N(=O)O1)([OH2])[O]1CC[O]3CC[O]4CC[O]2CCOCCOCC1
Title of publication	Stabilisation of sodium complexes of 18-crown-6 by intramolecular hydrogen bonding †
Authors of publication	Steed, Jonathan W.; Junk, Peter C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	13
Pages of publication	2141
a	12.059 ± 0.0004 Å
b	10.5053 ± 0.0003 Å
c	14.0593 ± 0.0005 Å
α	90°
β	103.295 ± 0.002°
γ	90°
Cell volume	1733.35 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0398
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179980 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027418.cif
95359	2014-01-28	cif/ Adding structures of 7027417, 7027418, 7027419, 7027420, 7027421, 7027422 via cif-deposit CGI script.	7027418.cif