Crystallography Open Database

Information card for entry 7115047

Preview

Coordinates	7115047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H120 Li10 N6 O17
Calculated formula	C72 H104 Li10 N6 O15
SMILES	[Li]1(Cc2[n]3[Li]4[n]5c([O]67[Li]8([O]9(c3ccc2)[Li]2([O]3%10%11[Li]9([O]9%124[Li]7([O]47%13[Li]%146([n]6c%13cccc6C)[O]82(c2[n]%14c(ccc2)C)[Li]34([n]23c(cccc%113)C[Li](Cc3[n]([Li]%10972)c%12ccc3)([O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)cccc5C1)([O]1CCCC1)[O]1CCCC1
Title of publication	Synthesis and structure of the novel mixed anion‒dianion lithium cage compound [(6-LiCH2Py-2-OLi)4(6-CH3Py-2-OLi)2(THF)9]
Authors of publication	Liddle, Stephen T.; Clegg, William
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1584
a	12.1861 ± 0.0012 Å
b	13.412 ± 0.0012 Å
c	14.5875 ± 0.0014 Å
α	106.156 ± 0.001°
β	99.76 ± 0.002°
γ	104.451 ± 0.001°
Cell volume	2143.1 ± 0.4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115047.cif
118503	2014-06-30	cif/ Adding structures of 7115047 via cif-deposit CGI script.	7115047.cif