Crystallography Open Database

Information card for entry 4123647

Preview

Coordinates	4123647.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jg11mar13
Formula	C44 H100 Li4 N12 O8 P4
Calculated formula	C44 H100 Li4 N12 O8 P4
SMILES	C1(=CCCC1)[O]12[Li]3([O]4(C5=CCCC5)[Li]1([O]1(C5=CCCC5)[Li]4([O]3(C3=CCCC3)[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)[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	12.28 ± 0.002 Å
b	12.436 ± 0.002 Å
c	22.118 ± 0.004 Å
α	94.906 ± 0.006°
β	104.544 ± 0.006°
γ	101.318 ± 0.007°
Cell volume	3173.4 ± 0.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4123647.cif
136619	2015-05-16	cif/ Adding structures of 4123647 via cif-deposit CGI script.	4123647.cif