Crystallography Open Database

Information card for entry 1513647

Preview

Coordinates	1513647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 F6 Li2 N4 O2
Calculated formula	C30 H44 F6 Li2 N4 O2
SMILES	[Li]12([N](C)(C)CC[N]1(C)C)C1(c3c(C(F)(F)F)cccc3)C[O]1[Li]1([N](C)(C)CC[N]1(C)C)C1(c3c(C(F)(F)F)cccc3)C[O]12
Title of publication	Direct observation of a lithiated oxirane: a synergistic study using spectroscopic, crystallographic, and theoretical methods on the structure and stereodynamics of lithiated ortho-trifluoromethyl styrene oxide
Authors of publication	Salomone, Antonio; Perna, Filippo M.; Falcicchio, Aurelia; Nilsson Lill, Sten O.; Moliterni, Anna; Michel, Reent; Florio, Saverio; Stalke, Dietmar; Capriati, Vito
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	528
a	9.593 ± 0.002 Å
b	11.372 ± 0.002 Å
c	15.779 ± 0.003 Å
α	90°
β	106.11 ± 0.02°
γ	90°
Cell volume	1653.8 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513647.cif
105097	2014-03-11	cif/ Adding structures of 1513647 via cif-deposit CGI script.	1513647.cif