Crystallography Open Database

Information card for entry 4123646

Preview

Coordinates	4123646.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jg04apr13
Formula	C48 H118 Li6 N12 O10 P4
Calculated formula	C48 H118 Li6 N12 O10 P4
SMILES	C=C(C(C)(C)C)[O]12[Li]3([O]4(C(=C)C(C)(C)C)[Li]1([OH]15[Li]6([O]7(C(=C)C(C)(C)C)[Li]8([O]6(C(=C)C(C)(C)C)[Li]45[OH]38[Li]217)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C
Title of publication	Lithium Pinacolone Enolate Solvated by Hexamethylphosphoramide.
Authors of publication	Guang, Jie; Liu, Qiyong Peter; Hopson, Russell; Williard, Paul G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	23
Pages of publication	7347 - 7356
a	12.2709 ± 0.0007 Å
b	14.4105 ± 0.0007 Å
c	20.9053 ± 0.0009 Å
α	90°
β	101.099 ± 0.001°
γ	90°
Cell volume	3627.5 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140130 (current)	2015-07-05	cif/ Updating files of 4123646, 4123647, 4123648 Original log message: Adding full bibliography for 4123646--4123648.cif.	4123646.cif
136618	2015-05-16	cif/ Adding structures of 4123646 via cif-deposit CGI script.	4123646.cif