Crystallography Open Database

Information card for entry 7127765

Preview

Coordinates	7127765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 Cl2 Li2 N6 Si2
Calculated formula	C52 H50 Cl2 Li2 N6 Si2
SMILES	[Cl]1[Li]2([Cl][Li]31[n]1c(cccc1)C[Si](c1ccccc1)(Cc1[n]3cccc1)c1ccccc1)[n]1c(C[Si](c3ccccc3)(Cc3[n]2cccc3)c2ccccc2)cccc1.C(#N)C.CC#N
Title of publication	Complexation behaviour of LiCl and LiPF<sub>6</sub>- model studies in the solid-state and in solution using a bidentate picolyl-based ligand.
Authors of publication	Espinosa-Jalapa, Noel Angel; Berg, Nele; Seidl, Michael; Shenderovich, Ilya G.; Gschwind, Ruth M.; Bauer, Jonathan O.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13335 - 13338
a	8.9867 ± 0.0002 Å
b	11.6858 ± 0.0003 Å
c	12.4491 ± 0.0003 Å
α	77.799 ± 0.002°
β	74.843 ± 0.002°
γ	78.754 ± 0.002°
Cell volume	1219.77 ± 0.05 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
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
260475 (current)	2021-01-04	cif/ Adding structures of 7127763, 7127764, 7127765, 7127766 via cif-deposit CGI script.	7127765.cif