Crystallography Open Database

Information card for entry 4075831

Preview

Coordinates	4075831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,5-Dilithio-9,9-dimethylxanthene-1.5(tmeda)
Formula	C48 H72 Li4 N6 O2
Calculated formula	C48 H72 Li4 N6 O2
SMILES	[Li]12([N](CC[N]1(C)C)(C)C)[c]13cccc4[c]53[Li]361[O]5c1[c]5(cccc1C4(C)C)[Li]1([N](CC[N]1(C)C)(C)C)[c]14[c]78[Li]51([O]7c1c(ccc[c]261)C(c8ccc4)(C)C)[N](C)(CC[N]3(C)C)C
Title of publication	Synthesis, Structure, and Cyclic Voltammetry of 4,6-Bis(dimesitylboryl)dibenzofuran: Isolation of 4,6-Dilithiobenzofuran and 4,5-Dilithio-9,9-dimethylxanthene as tmeda Adducts
Authors of publication	Wang, Huadong; Gabbaï, François P.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	2898
a	13.03 ± 0.002 Å
b	17.639 ± 0.003 Å
c	20.807 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4782.2 ± 1.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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