Crystallography Open Database

Information card for entry 4074320

Preview

Coordinates	4074320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 Li2 N2 O6
Calculated formula	C38 H56 Li2 N2 O6
SMILES	[Li]12([O]3CCCC3)[N]3=C(OCC3(C)C)c3[c]1(cccc3)[Li]1([O]3CCCC3)[N]3=C(OCC3(C)C)c3cccc[c]213.O1CCCC1.O1CCCC1
Title of publication	Solution and Solid-State Structures of Lithiated Phenyloxazolines
Authors of publication	Jantzi, Kevin L.; Guzei, Ilia A.; Reich, Hans J.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	22
Pages of publication	5390
a	9.5171 ± 0.0007 Å
b	10.1009 ± 0.0007 Å
c	10.3488 ± 0.0007 Å
α	70.386 ± 0.001°
β	81.207 ± 0.001°
γ	86.606 ± 0.001°
Cell volume	926.07 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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