Crystallography Open Database

Information card for entry 1558955

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Coordinates	1558955.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate Hemihydrate
Formula	C12 H25 Cl Li O8.5
Calculated formula	C12 Cl Li O8.5
SMILES	Cl(=O)(=O)(=O)[O-].[OH2][Li]123[O]4CC(C[O]1CCC[O]2CCC4)(C[O]3C)C.Cl(=O)(=O)(=O)O[Li]123[O]4CC(C[O]1CCC[O]2CCC4)(C[O]3C)C
Title of publication	12-Crown-3 Type Li+ Complexes: Structures of 3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate and 3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate Hemihydrate
Authors of publication	Tinant, Bernard; Declercq, Jean-Paul; Fredriksen, Siw B.; Dale, Johannes
Journal of publication	Acta Chemica Scandinavica
Year of publication	1993
Journal volume	47
Pages of publication	663 - 667
a	26.614 ± 0.005 Å
b	14.711 ± 0.004 Å
c	9.033 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3536.6 ± 1.4 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.057
Goodness-of-fit parameter for all reflections included in the refinement	2.07
Diffraction radiation probe	x-ray
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
255802 (current)	2020-09-02	cif/ Adding structures of 1558955 via cif-deposit CGI script.	1558955.cif