Crystallography Open Database

Information card for entry 7106921

Preview

Coordinates	7106921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H96 Li6 N12 O2 S4
Calculated formula	C42 H96 Li6 N12 O2 S4
SMILES	[Li]12[N](C(C)(C)C)=S([N]1(C(C)(C)C)[Li]134)CN(C)C[N](C)([Li]56[O]178[O]3619)CS([N]53C(C)(C)C)=[N](C(C)(C)C)[Li]5[N](C(C)(C)C)=S([N]5(C(C)(C)C)[Li]137)CN(C)C[N](C)([Li]891)CS([N]14C(C)(C)C)=[N]2C(C)(C)C
Title of publication	Peroxide solvation by a toroidal lithium inverse crown ether complex assembled by multidentate polyimido sulfonates
Authors of publication	Margret Mainholz; Elena Carl; Ella Kriemen; Dietmar Stalke
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10948
a	8.608 ± 0.0009 Å
b	14.0907 ± 0.0014 Å
c	24.267 ± 0.003 Å
α	90°
β	99.829 ± 0.002°
γ	90°
Cell volume	2900.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0651
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
180173 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/69.	7106921.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7106921.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106921.cif
27956	2011-10-10	../uploads/cif-deposit/cod/cif Adding structures of 7106921 via cif-deposit CGI script.	7106921.cif