Crystallography Open Database

Information card for entry 4032574

Preview

Coordinates	4032574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H56 Li2 N2 O2 Si4
Calculated formula	C22 H56 Li2 N2 O2 Si4
SMILES	[Si]([N]1([Si](C)(C)C)[Li]([O]2CCCCC2)[N]([Si](C)(C)C)([Si](C)(C)C)[Li]1[O]1CCCCC1)(C)(C)C
Title of publication	Ligand Binding Constants to Lithium Hexamethyldisilazide (LiHMDS) Determined by Diffusion-ordered NMR Spectroscopy (DOSY).
Authors of publication	Tai, Onkei; Hopson, Russell; Williard, Paul G.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	9.2754 ± 0.0005 Å
b	20.029 ± 0.001 Å
c	17.8817 ± 0.0009 Å
α	90°
β	99.343 ± 0.002°
γ	90°
Cell volume	3277.9 ± 0.3 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.0602
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4032574.cif
197662	2017-06-09	cif/ Adding structures of 4032574 via cif-deposit CGI script.	4032574.cif