Crystallography Open Database

Information card for entry 4123648

Preview

Coordinates	4123648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H98 Li4 N9 O7 P3
Calculated formula	C42 H98 Li4 N9 O7 P3
SMILES	C=C(C(C)(C)C)[O]12[Li]3([O]4(C(=C)C(C)(C)C)[Li]1([O]1(C(=C)C(C)(C)C)[Li]4([O]3(C(=C)C(C)(C)C)[Li]21)[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	12.2344 ± 0.0014 Å
b	15.055 ± 0.0019 Å
c	32.394 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5966.6 ± 1.2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2489
Weighted residual factors for all reflections included in the refinement	0.2591
Goodness-of-fit parameter for all reflections included in the refinement	2.208
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.	4123648.cif
136620	2015-05-16	cif/ Adding structures of 4123648 via cif-deposit CGI script.	4123648.cif