Crystallography Open Database

Information card for entry 7027421

Preview

Coordinates	7027421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 I3 Na O8
Calculated formula	C12 H28 I3 Na O8
SMILES	[I-](I)I.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CCO1[Na]23456([OH2])[OH2]
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	20.6803 ± 0.0008 Å
b	11.048 ± 0.0005 Å
c	10.8675 ± 0.0003 Å
α	90°
β	109.989 ± 0.002°
γ	90°
Cell volume	2333.38 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	7027421.cif
95359	2014-01-28	cif/ Adding structures of 7027417, 7027418, 7027419, 7027420, 7027421, 7027422 via cif-deposit CGI script.	7027421.cif